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

General Information of Drug (ID: DR3602)
Drug Name	DPC-681
Synonyms	N-(3-Fluorobenzyl)glycyl-N-[3-[N-(3-aminophenylsulfonyl)-N-isobutylamino]-1(S)-benzyl-2(R)-hydroxypropyl]-3-methyl-L-valinamide mesylate
Indication	Human immunodeficiency virus infection [ICD11: 1C60-1C62]				Discontinued in Phase 1	[1]
Structure
Structure	3D MOL is unavailable			2D MOL
Pharmaceutical Properties	Molecular Weight		669.9	Topological Polar Surface Area		162
	Heavy Atom Count		47	Rotatable Bond Count		17
	Hydrogen Bond Donor Count		5	Hydrogen Bond Acceptor Count		9
Cross-matching ID	PubChem CID 456215 CAS Number 367281-49-0 TTD Drug ID D0N3ZY Formula C35H48FN5O5S Canonical SMILES CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CNCC2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC=CC(=C3)N InChI InChI=1S/C35H48FN5O5S/c1-24(2)22-41(47(45,46)29-16-10-15-28(37)19-29)23-31(42)30(18-25-11-7-6-8-12-25)39-34(44)33(35(3,4)5)40-32(43)21-38-20-26-13-9-14-27(36)17-26/h6-17,19,24,30-31,33,38,42H,18,20-23,37H2,1-5H3,(H,39,44)(H,40,43)/t30-,31+,33+/m0/s1 InChIKey PNIFFZXGBAYVMQ-RKKDRKJOSA-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
DPC-681 M1	PDM008061	N. A.	Conjugation - N-Acetylation of arylamine	1	Human
DPC-681 M2	PDM008062	N. A.	Conjugation - Alkyl-OH-glucuronidation	1	Human
DPC-681 M3	PDM008063	N. A.	Conjugation - Glucuronidation of primary aromatic amine	1	Human
DPC-681 M4	PDM008064	N. A.	Conjugation - Sulfation of secondary alcohol	1	Human

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014480)
2	Concurrent induction and mechanism-based inactivation of CYP3A4 by an L-valinamide derivative

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