3-Phenyl-toxoflavin , CAS No.32502-63-9

CAS: 32502-63-9 Cat. No.: P412904 Molecular Weight: 269.26 PubChem CID: 460748
AVAILABLE TO ORDER
Synonyms
1,6-Dimethyl-3-phenylpyrimido[5,4-E][1,2,4]triazine-5,7(1H,6H)-dione # | Oprea1_364785 | BDBM36527 | CCG-144081 | AKOS000714986 | MLS-0066984.0001 | MLS-0066984.0002 | SCHEMBL2183740 | SFOMBJIIZPCRJH-UHFFFAOYSA-N | Pyrimido(5,4-e)-1,2,4-triazine-5,7-(1H,6
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
Size
Status
Price
Qty
25mg
P412904-25mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$1,329.90
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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Information

3-Phenyl-toxoflavin (3-Phenyltoxoflavin), a derivative of Toxoflavin, is an inhibitor of Hsp90 with Kd of 585 nM for the interaction of Hsp90-TPR2A. 3-Phenyl-toxoflavin exhibits anti-cancer activity.

Specifications

Synonyms
1, 6-Dimethyl-3-phenylpyrimido[5, 4-E][1, 2, 4]triazine-5, 7(1H, 6H)-dione # | Oprea1_364785 | BDBM36527 | CCG-144081 | AKOS000714986 | MLS-0066984.0001 | MLS-0066984.0002 | SCHEMBL2183740 | SFOMBJIIZPCRJH-UHFFFAOYSA-N | Pyrimido(5, 4-e)-1, 2, 4-triazine-5, 7-(1H, 6
Biochemical and Physiological Mechanisms
3-Phenyl-toxoflavin (3-Phenyltoxoflavin), a derivative of Toxoflavin, is an inhibitor of Hsp90 with Kd of 585 nM for the interaction of Hsp90-TPR2A. 3-Phenyl-toxoflavin exhibits anti-cancer activity.
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Names and Identifiers
Canonical SmilesCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=C3)C
IUPAC Name1,6-dimethyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
InChIKeySFOMBJIIZPCRJH-UHFFFAOYSA-N
INCHI1S/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
Isomeric SMILES CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=C3)C
PubChem CID 460748
Molecular Weight 269.26

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassDiazines
SubclassPyrimidines and pyrimidine derivatives
Intermediate Tree Nodes Not available
Direct ParentPyrimidones
Alternative Parents Benzene and substituted derivatives  1,2,4-triazines  Vinylogous amides  Heteroaromatic compounds  Lactams  Azacyclic compounds  Organopnictogen compounds  Organooxygen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents Pyrimidone - Monocyclic benzene moiety - Triazine - Benzenoid - 1,2,4-triazine - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
KDM4C Tchem Lysine-specific demethylase 4C (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BT-474 (2113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNCA Tchem Alpha-synuclein (10960 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Cruzipain (33337 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
lipdh Dihydrolipoyl dehydrogenase (4 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Giardia (1682 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight269.260 g/mol
XLogP31.000
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass269.091 Da
Monoisotopic Mass269.091 Da
Topological Polar Surface Area77.700 Ų
Heavy Atom Count20
Formal Charge0
Complexity557.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

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