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

General Information of Drug (ID: DR1857)
Drug Name
KNI-272
Synonyms
KNI 272; (4r)-n-tert-butyl-3-[2-hydroxy-3-({n-[(isoquinolin-5-yloxy)acetyl]-s-methyl-l-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide; 147318-81-8; 3-(3,4-Dimethoxyphenyl)propionamide; 4-Thiazolidinecarboxamide,1-dimethylethyl)-3- [2-hydroxy-3-[[2-[[(5-isoquinolinyloxy)acetyl]amino]-3- (methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-,[4R-[3[2S*,3S*(R*)],4R*]]; AC1L88B1; AC1Q5L2H; DTXSID90933095; NCI60_018063; NSC-651714; NSC651714
Indication Human immunodeficiency virus infection [ICD11: 1C60] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 667.8 Topological Polar Surface Area 201
Heavy Atom Count 46 Rotatable Bond Count 14
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
374224
CAS Number
147318-81-8
TTD Drug ID
D0W9JM
Formula
C33H41N5O6S2
Canonical SMILES
CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O
InChI
1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24?,25-,26-,29?/m0/s1
InChIKey
NJBBLOIWMSYVCQ-OKHMJZBSSA-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
KNI-272 M1 DM019939 N. A. Unclear 1 [2]
KNI-272 M2 DM019940 N. A. Unclear 1 [2]
KNI-272 M3 DM019941 N. A. Unclear 1 [2]
KNI-272 M4 DM019942 N. A. Unclear 1 [2]
KNI-272 M5 DM019943 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002913 KNI-272 KNI-272 M1 Unclear Unclear [2]
MR002914 KNI-272 KNI-272 M2 Unclear Unclear [2]
MR002915 KNI-272 KNI-272 M3 Unclear Unclear [2]
MR002916 KNI-272 KNI-272 M4 Unclear Unclear [2]
MR002917 KNI-272 KNI-272 M5 Unclear Unclear [2]
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 Metabolic Characterization of a Tripeptide Human Immunodeficiency Virus Type 1 Protease Inhibitor, KNI-272, in Rat Liver Microsomes. Antimicrob Agents Chemother. 1999 March; 43(3): 549-556.
2 Metabolic characterization of a tripeptide human immunodeficiency virus type 1 protease inhibitor, KNI-272, in rat liver microsomes. Antimicrob Agents Chemother. 1999 Mar;43(3):549-56.

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