Abemaciclib(LY2835219)
Abemaciclib(LY2835219) structure
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Common Name | Abemaciclib(LY2835219) | ||
|---|---|---|---|---|
| CAS Number | 1231930-82-7 | Molecular Weight | 602.699 | |
| Density | N/A | Boiling Point | N/A | |
| Molecular Formula | C28H36F2N8O3S | Melting Point | N/A | |
| MSDS | N/A | Flash Point | N/A | |
Use of Abemaciclib(LY2835219)Abemaciclib (LY2835219) (methanesulfonate) is a selective CDK4/6 inhibitor with IC50s of 2 nM and 10 nM for CDK4 and CDK6, respectively. |
Summary: N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine, also known as Abemaciclib(LY2835219), CAS number: 1231930-82-7, molecular formula: C28H36F2N8O3S, molecular weight: 602.699. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid |
|---|---|
| Synonym | More Synonyms |
This table contains bioactivity, target information and biological‑assay experimental data of this compound.
| Description | Abemaciclib (LY2835219) (methanesulfonate) is a selective CDK4/6 inhibitor with IC50s of 2 nM and 10 nM for CDK4 and CDK6, respectively. |
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| Related Catalog | |
| Target |
Cdk4/cyclin D1:2 nM (IC50) CDK6/cyclinD1:10 nM (IC50) CDK2/cyclinE:504 nM (IC50) CDK9/cyclinT1:57 nM (IC50) CDK1/cyclinB1:1627 nM (IC50) CDK7/Mat1/cyclinH1:3910 nM (IC50) Cdk5/p25:355 nM (IC50) CDK5/p35:287 nM (IC50) PIM1:50 nM (IC50) PIM2:3400 nM (IC50) HIPK2:31 nM (IC50) DYRK2:61 nM (IC50) CK2:117 nM (IC50) GSK3b:192 nM (IC50) JNK3:389 nM (IC50) FLT3 (D835Y):403 nM (IC50) FLT3:3960 nM (IC50) DRAK1:659 nM (IC50) |
| In Vitro | Abemaciclib (LY2835219) reduces cell viability with the IC50 values ranging from 0.5 μM to 0.7 μM, inhibits Akt and ERK signaling but not mTOR activation at head and neck squamous cell carcinoma (HNSCC) cells[1]. Abemaciclib (LY2835219) shows inhibition on A375R1-4, M14R, and SH4R with EC50 values ranging from 0.3 to 0.6 μM; Abemaciclib inhibits the proliferation of the parental A375 and resistant A375RV1 and A375RV2 cells with similar potencies with IC50 values of 395, 260, and 463 nM, respectively[2]. Abemaciclib (LY2835219) inhibits CDK4 and CDK6 with low nanomolar potency, inhibits Rb phosphorylation resulting in a G1 arrest and inhibition of proliferation, and its activity is specific for Rb-proficient cells[3]. |
| In Vivo | Abemaciclib (LY2835219) (45 mg/kg, p.o.) in combination with everolimus causes a cooperative antitumor effect in HNSCC xenograft tumor[1]. Abemaciclib (LY2835219) (45 or 90 mg/kg, p.o.) shows significant tumor growth inhibition in an A375 xenograft model[2]. |
| Cell Assay | Cells are seeded in a 96-well plate, allowed to adhere overnight, and treated with DMSO control (0.1% v/v) or the indicated compounds for 72 h. Cell viability and proliferation are determined using a Cell Counting Kit according to the manufacturer's instructions. The interaction between Abemaciclib (LY2835219) and mTOR inhibitor is determined using CompuSyn. Combination index (CI) values of 1 indicates and additive drug interaction, whereas a CI of < 1 is synergistic and a CI of > 1 is antagonistic. |
| Animal Admin | Six-week-old BALB/c female nude mice are injected subcutaneously with OSC-19 (1×106) cells. When tumor sizes reach approximately 100 mm3, mice are randomized by tumor size and subjected to each treatment. At least 5 mice per treatment group are included. Each group of mice is dosed via daily oral gavage with vehicle, Abemaciclib (LY2835219) (45 mg/kg/d or 90 mg/kg/d), Everolimus (5 mg/kg/d), or a combination of both. The Abemaciclib (LY2835219) is dissolved in 1% HEC in 20 mM phosphate buffer (pH2.0). Tumor size and body weight are measured twice weekly. Tumor volumes are calculated using the following formula: V=(L × W2)/2 (L, Length; W, width). Mice are gavaged a final time on day 14 and sacrificed the following day. The tumors are removed for Western blot and immunohistochemistry. |
| References |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Molecular Formula | C28H36F2N8O3S |
|---|---|
| Molecular Weight | 602.699 |
| Exact Mass | 602.259888 |
| PSA | 137.75000 |
| LogP | 5.47050 |
| InChIKey | NCJPFQPEVDHJAZ-UHFFFAOYSA-N |
| SMILES | CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: Thermal Shift Assay. Domain: start/stop: N44-E168
Source: ChEMBL
Target: Bromodomain-containing protein 4
External Id: CHEMBL5060944
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Name: Thermal Shift Assay. Domain start/stop: M626-G740
Source: ChEMBL
Target: Peregrin
External Id: CHEMBL4650107
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Name: Thermal Shift Assay. Domain: start/stop: M1-L298
Source: ChEMBL
Target: Cyclin-dependent kinase 2
External Id: CHEMBL5062802
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Name: Thermal Shift Assay. Domain: start/stop: E122-S403
Source: ChEMBL
Target: Aurora kinase A
External Id: CHEMBL5067851
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Name: Thermal Shift Assay. Domain: start/stop: M1-K294
Source: ChEMBL
Target: Casein kinase I isoform delta
External Id: CHEMBL5064135
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Name: Thermal Shift Assay. Domain: start/stop: M26-R383
Source: ChEMBL
Target: Glycogen synthase kinase-3 beta
External Id: CHEMBL5065993
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Name: Thermal Shift Assay. Domain: start/stop: S229-K512
Source: ChEMBL
Target: Tyrosine-protein kinase ABL1
External Id: CHEMBL5060419
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Name: SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response f...
Source: ChEMBL
Target: Replicase polyprotein 1ab
External Id: CHEMBL4495582
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Name: Thermal Shift Assay. Domain: start/stop: M626-G746
Source: ChEMBL
Target: Peregrin
External Id: CHEMBL5062277
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Name: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate ...
Source: ChEMBL
Target: Cyclin-A2
External Id: CHEMBL4275364
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| N-{5-[(4-Ethyl-1-piperazinyl)methyl]-2-pyridinyl}-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzimidazol-6-yl)-2-pyrimidinamine methanesulfonate (1:1) |
| CS-1229 |
| QCR-274 |
| 2-Pyrimidinamine, N-[5-[(4-ethyl-1-piperazinyl)methyl]-2-pyridinyl]-5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-, methanesulfonate (1:1) |
| UNII-KKT462Q807 |
| N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine methanesulfonate |
| LY2835219 |
| Abemaciclib mesylate |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What are the uses of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: Main uses of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid: Abemaciclib (LY2835219) (methanesulfonate) is a selective CDK4/6 inhibitor with IC50s of 2 nM and 10 nM for CDK4 and CDK6, respectively. |
| Q: What is the molecular weight of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: Molecular weight of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid is 602.699. |
| Q: What is the molecular formula of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: Molecular formula of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid is C28H36F2N8O3S. |
| Q: What is the polar surface area (PSA) of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: Polar surface area (PSA) of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid is 137.75000. |
| Q: What is the CAS number of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: CAS number of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid is 1231930-82-7. |
| Q: What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid is NCJPFQPEVDHJAZ-UHFFFAOYSA-N. |
| Q: What is the English name of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: The English name of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid is N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid. |
| Q: What is the LogP of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: LogP of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid is 5.47050. |
| Q: What is the SMILES notation of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid? |
| A: SMILES notation of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine,methanesulfonic acid is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |