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

General Information of Drug (ID: DR1768)
Drug Name
Glecaprevir
Synonyms
Glecaprevir; Glecaprevir (USAN/INN); Glecaprevir [USAN]; J3.646.120I; K6BUU8J72P; SB19760; SCHEMBL883097; glecaprevirum; 1365970-03-1; A-1282576.0; ABT 493; ABT-493; ABT-493(Glecaprevir); CHEMBL3545363; CS-8098; D10814; DB13879; EX-A1940; HY-17634; UNII-K6BUU8J72P
Indication Viral hepatitis [ICD11: 1E51] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 838.9 Topological Polar Surface Area 204
Heavy Atom Count 58 Rotatable Bond Count 7
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 15
Cross-matching ID
PubChem CID
66828839
CAS Number
1365970-03-1
Formula
C38H46F4N6O9S
Canonical SMILES
CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C
InChI
1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1
InChIKey
MLSQGNCUYAMAHD-ITNVBOSISA-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
Glecaprevir M1 PDM014379 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 1 Human
Glecaprevir M2 PDM014380 N. A. Conjugation - N-Glucuronidation of sulfonamide 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 Glecaprevir was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 The pharmacological interactions between direct-acting antivirals for the treatment of chronic hepatitis c and psychotropic drugs. Expert Rev Clin Pharmacol. 2018 Oct;11(10):999-1030.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.