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3-Phenyltoxoflavin

CAT: 0804-HY-125759-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-125759-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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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].
CAS Number
32502-63-9
UNSPSC
12352005
Hazard Statement
H301, H315, H319, H335
Target
HSP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/3-phenyltoxoflavin.html
Purity
99.76
Solubility
DMSO : 7.14 mg/mL (ultrasonic)
Smiles
O=C(C1=NC(C2=CC=CC=C2)=NN(C)C1=N3)N(C)C3=O
Molecular Formula
C13H11N5O2
Molecular Weight
269.26
Precautions
H301, H315, H319, H335
References & Citations
[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.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HSP90

Chemical Information

1,6-Dimethyl-3-phenylpyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione
CAS Number32502-63-9
PubChem CID460748
IUPAC Name1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Molecular FormulaC13H11N5O2
Molecular Weight269.26
XLogP1
Topological Polar Surface Area77.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity557
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=C3)C
InChI
InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
SFOMBJIIZPCRJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,6-Dimethyl-3-phenylpyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione
CAS: 32502-63-9
CID: 460748
Formula: C13H11N5O2
MW: 269.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight269.26
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass269.09127461
Monoisotopic Mass269.09127461
Topological Polar Surface Area77.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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