Details of the Drug

General Information of Drug (ID: DM31YVO)

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
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 838.9
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C38H46F4N6O9S
IUPAC Name
(1R,14E,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide
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
MLSQGNCUYAMAHD-ITNVBOSISA-N
InChIKey
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
Cross-matching ID
PubChem CID
66828839
CAS Number
1365970-03-1
DrugBank ID
DB13879
INTEDE ID
DR1768

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Tarascon Pocket Pharmacopoeia 2018 Classic Shirt-Pocket Edition.
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.