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
Affected Organisms
Hepatitis C Virus
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
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
Cross-matching ID
PubChem CID
66828839
CAS Number
1365970-03-1
UNII
K6BUU8J72P
DrugBank ID
DB13879
INTEDE ID
DR1768
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.