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

General Information of Drug (ID: DR4393)
Drug Name
KBP-5074
Synonyms .
Indication Hypertension [ICD11: BA00-BA04] Phase 1/2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 504 Topological Polar Surface Area 92.8
Heavy Atom Count 36 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
137796979
TTD Drug ID
D00DFP
Formula
C28H30ClN5O2
Canonical SMILES
C1CCC(C1)[C@H]2[C@@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=N4)C(=O)N6CCC(CC6)O
InChI
InChI=1S/C28H30ClN5O2/c29-23-15-19(6-5-18(23)16-30)34-27(17-3-1-2-4-17)22-8-9-24-21(26(22)32-34)7-10-25(31-24)28(36)33-13-11-20(35)12-14-33/h5-7,10,15,17,20,22,27,35H,1-4,8-9,11-14H2/t22-,27+/m1/s1
InChIKey
UXHQLGLGLZKHTC-AMGIVPHBSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
KBP-5074 M1 PDM010225 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
KBP-5074 M2 PDM010226 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
KBP-5074 M3 PDM010227 N. A. Other reaction - Degradation of nitrile to carboxamide 1 Gut microbial environment
KBP-5074 M4 PDM010228 N. A. Other reaction - Degradation of aromatic nitrile to carboxylic acid 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Pharmacokinetics and Drug-Drug Interaction of Ocedurenone (KBP-5074) in vitro and in vivo

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