3-Phenyltoxoflavin

Modify Date: 2026-07-01 22:19:40

3-Phenyltoxoflavin Structure
3-Phenyltoxoflavin structure
 Common Name 3-Phenyltoxoflavin
CAS Number 32502-63-9 Molecular Weight 269.25900
Density N/A Boiling Point N/A
Molecular Formula C13H11N5O2 Melting Point N/A
MSDS N/A Flash Point N/A

 Use of 3-Phenyltoxoflavin


3-Phenyltoxoflavin, a derivative of Toxoflavin, is an Hsp90 inhibitor, with a Kd of 585 nM for the interaction of Hsp90-TPR2A. 3-Phenyltoxoflavin has anti-cancer activity[1][2].

 Names

Name 1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Synonym More Synonyms

 3-Phenyltoxoflavin Biological Activity

Description 3-Phenyltoxoflavin, a derivative of Toxoflavin, is an Hsp90 inhibitor, with a Kd of 585 nM for the interaction of Hsp90-TPR2A. 3-Phenyltoxoflavin has anti-cancer activity[1][2].
Related Catalog
Target

HSP90:585 nM (Kd)

In Vitro 3-Phenyltoxoflavin (1 nM-100 μM; 4 d) inhibits BT474 cells proliferation in a concentration-dependent manner, with an IC50 of 690 nM[1]. 3-Phenyltoxoflavin (0.56 nM-100 μM; 2 h) competes with biotinylated Hsp90 peptide for its binding to TPR2A in a dose-dependent manner[1].
References

[1]. Yi F, et, al. A novel class of small molecule inhibitors of Hsp90. ACS Chem Biol. 2008 Oct 17;3(10):645-54.

[2]. Koh S, et, al. A novel light-dependent selection marker system in plants. Plant Biotechnol J. 2011 Apr;9(3):348-58.

 Chemical & Physical Properties

Molecular Formula C13H11N5O2
Molecular Weight 269.25900
Exact Mass 269.09100
PSA 82.67000
LogP 0.08920
InChIKey SFOMBJIIZPCRJH-UHFFFAOYSA-N
SMILES Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2

 Safety Information

Hazard Codes Xi

 Synthetic Route

8-methyl-4-phenyl-2,3,5,8,10-pentazabicyclo[4.4.0]deca-2,4,11-triene-7,9-dione structure

8-methyl-4-phen...

CAS#:42285-76-7

Dimethyl sulfate structure

Dimethyl sulfate

CAS#:77-78-1

~91%

3-Phenyltoxoflavin Structure

3-Phenyltoxoflavin

CAS#:32502-63-9

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Literature: Nagamatsu, Tomohisa; Yamasaki, Hirofumi Heterocycles, 1997 , vol. 45, # 4 p. 643 - 650 Title/Abstract Full Text View citing articles Show Details Nagamatsu, Tomohisa; Yamasaki, Hirofumi Journal of the Chemical Society. Perkin Transactions 1, 2001 , # 2 p. 130 - 137
N/A structure

N/A

CAS#:32502-53-7

~51%

3-Phenyltoxoflavin Structure

3-Phenyltoxoflavin

CAS#:32502-63-9

Learn More
Literature: Raoof, Ali; Depledge, Paul; Hamilton, Niall M.; Hamilton, Nicola S.; Hitchin, James R.; Hopkins, Gemma V.; Jordan, Allan M.; Maguire, Laura A.; McGonagle, Alison E.; Mould, Daniel P.; Rushbrooke, Mathew; Small, Helen F.; Smith, Kate M.; Thomson, Graeme J.; Turlais, Fabrice; Waddell, Ian D.; Waszkowycz, Bohdan; Watson, Amanda J.; Ogilvie, Donald J. Journal of Medicinal Chemistry, 2013 , vol. 56, # 16 p. 6352 - 6370
8-methyl-4-phenyl-2,3,5,8,10-pentazabicyclo[4.4.0]deca-2,4,11-triene-7,9-dione structure

8-methyl-4-phen...

CAS#:42285-76-7

~%

3-Phenyltoxoflavin Structure

3-Phenyltoxoflavin

CAS#:32502-63-9

Learn More
Literature: Nagamatsu, Tomohisa; Yamasaki, Hirofumi Heterocycles, 1997 , vol. 45, # 4 p. 643 - 650
1-isopropyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione structure

1-isopropyl-6-m...

CAS#:164520-16-5

~%

3-Phenyltoxoflavin Structure

3-Phenyltoxoflavin

CAS#:32502-63-9

Learn More
Literature: Nagamatsu, Tomohisa; Yamasaki, Hirofumi Heterocycles, 1997 , vol. 45, # 4 p. 643 - 650
1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione structure

1-butyl-6-methy...

CAS#:164520-07-4

~%

3-Phenyltoxoflavin Structure

3-Phenyltoxoflavin

CAS#:32502-63-9

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Literature: Nagamatsu, Tomohisa; Yamasaki, Hirofumi Heterocycles, 1997 , vol. 45, # 4 p. 643 - 650
1-Cyclopentyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione structure

1-Cyclopentyl-6...

CAS#:164520-14-3

~%

3-Phenyltoxoflavin Structure

3-Phenyltoxoflavin

CAS#:32502-63-9

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Literature: Nagamatsu, Tomohisa; Yamasaki, Hirofumi Heterocycles, 1997 , vol. 45, # 4 p. 643 - 650
6-Chloro-3-methyluracil structure

6-Chloro-3-meth...

CAS#:4318-56-3

~%

3-Phenyltoxoflavin Structure

3-Phenyltoxoflavin

CAS#:32502-63-9

Learn More
Literature: Raoof, Ali; Depledge, Paul; Hamilton, Niall M.; Hamilton, Nicola S.; Hitchin, James R.; Hopkins, Gemma V.; Jordan, Allan M.; Maguire, Laura A.; McGonagle, Alison E.; Mould, Daniel P.; Rushbrooke, Mathew; Small, Helen F.; Smith, Kate M.; Thomson, Graeme J.; Turlais, Fabrice; Waddell, Ian D.; Waszkowycz, Bohdan; Watson, Amanda J.; Ogilvie, Donald J. Journal of Medicinal Chemistry, 2013 , vol. 56, # 16 p. 6352 - 6370
Benzaldehyde structure

Benzaldehyde

CAS#:100-52-7

6-[amino(methyl)amino]-3-methyl-1H-pyrimidine-2,4-dione structure

6-[amino(methyl...

CAS#:42747-84-2

~%

3-Phenyltoxoflavin Structure

3-Phenyltoxoflavin

CAS#:32502-63-9

Learn More
Literature: Raoof, Ali; Depledge, Paul; Hamilton, Niall M.; Hamilton, Nicola S.; Hitchin, James R.; Hopkins, Gemma V.; Jordan, Allan M.; Maguire, Laura A.; McGonagle, Alison E.; Mould, Daniel P.; Rushbrooke, Mathew; Small, Helen F.; Smith, Kate M.; Thomson, Graeme J.; Turlais, Fabrice; Waddell, Ian D.; Waszkowycz, Bohdan; Watson, Amanda J.; Ogilvie, Donald J. Journal of Medicinal Chemistry, 2013 , vol. 56, # 16 p. 6352 - 6370

 3-PhenyltoxoflavinBioassay

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Name: qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in...
Source: NCGC
Target: TDP1 protein [Homo sapiens]
External Id: TDP1100
Name: qHTS for Stage-Specific Inhibitors of Vaccinia Orthopoxvirus: mCherry Reporter Primar...
Source: NCGC
Target: 67.9K protein [Vaccinia virus]
External Id: Vaccinia-p2mCherry
Name: Small-molecule inhibitors of ST2 (IL1RL1)
Source: 20881
Target: interleukin-1 receptor-like 1 isoform [homo sapiens]
External Id: ST2_IL33_Inhibitors_Primary_Screening_77700
Name: qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in...
Source: NCGC
Target: TDP1 protein [Homo sapiens]
External Id: TDP1101
Name: qHTS for Stage-Specific Inhibitors of Vaccinia Orthopoxvirus: Venus Reporter Primary ...
Source: NCGC
Target: 67.9K protein [Vaccinia virus]
External Id: Vaccinia-p2Venus
Name: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation in HepG...
Source: NCGC
Target: N/A
External Id: GIAR201
Name: Cell Proliferation Assay from Article 10.1021/cb800162x: "A novel class of small mole...
Source: BindingDB
Target: N/A
External Id: BindingDB_3586_3
Name: Fluorescence Polarization Assay from Article 10.1021/cb800162x: "A novel class of sma...
Source: BindingDB
Target: N/A
External Id: BindingDB_3586_2
Name: AlphaScreen Assay from Article 10.1021/cb800162x: "A novel class of small molecule in...
Source: BindingDB
Target: N/A
External Id: BindingDB_3586_1
Name: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1):...
Source: NCGC
Target: thioredoxin reductase [Rattus norvegicus]
External Id: TRXR101
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 Synonyms

3-Phenyl-toxoflavin
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