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

General Information of Drug (ID: DR3202)
Drug Name
PHA-739358
Synonyms Danusertib; PHA 739358; Danusertib, PHA-739358; (R)-N-(5-(2-methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide; 5-Amido-pyrrolopyrazole 9d
Indication Prostate cancer [ICD11: 2C82] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 474.6 Topological Polar Surface Area 93.8
Heavy Atom Count 35 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
11442891
ChEBI ID
CHEBI:94490
CAS Number
827318-97-8
TTD Drug ID
D02RJY
Formula
C26H30N6O3
Canonical SMILES
CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)[C@@H](C5=CC=CC=C5)OC
InChI
InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
InChIKey
XKFTZKGMDDZMJI-HSZRJFAPSA-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
PHA-739358 N-oxide metabolite DM019689 N. A. Oxidation - N-oxidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012408 PHA-739358 PHA-739358 N-oxide metabolite Oxidation - N-oxidation FMO3 [2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7937).
2 Effect of human flavin-containing monooxygenase 3 polymorphism on the metabolism of aurora kinase inhibitors

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