Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR4573)
Drug Name
AFP464
Prodrug Info AFP464 is the prodrug of TH-4000E
Synonyms UNII-73JNH95XPX; AFP464; 73JNH95XPX; 468719-53-1; AFP 464; AFP-464; Hexanamide, 2,6-diamino-N-(4-(5-amino-6,8-difluoro-7-methyl-4-oxo-4H-1-benzopyran-2-yl)-2-fluorophenyl)-, (2S)-, dimethanesulfonate
Indication Breast cancer [ICD11: 2C60-2C6Y] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 544.5 Topological Polar Surface Area 196
Heavy Atom Count 37 Rotatable Bond Count 7
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
399587
CAS Number
468719-53-1
TTD Drug ID
D09HFS
Formula
C23H27F3N4O6S
Canonical SMILES
CC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)NC(=O)[C@H](CCCCN)N)F)N)F.CS(=O)(=O)O
InChI
InChI=1S/C22H23F3N4O3.CH4O3S/c1-10-18(24)20(28)17-15(30)9-16(32-21(17)19(10)25)11-5-6-14(12(23)8-11)29-22(31)13(27)4-2-3-7-26;1-5(2,3)4/h5-6,8-9,13H,2-4,7,26-28H2,1H3,(H,29,31);1H3,(H,2,3,4)/t13-;/m0./s1
InChIKey
MJVICFBYAVBBOA-ZOWNYOTGSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
TH-4000E DM020049
51037658
Hydrolysis - Hydrolyzation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR014202 AFP464 Aminoflavone Hydrolysis - Hydrolyzation ES [2]
References
1 Clinical pipeline report, company report or official report of AFP464.
2 Validation and implementation of a liquid chromatography/tandem mass spectrometry assay to quantitate aminoflavone (NSC 686288) in human plasma

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