Details of the Drug

General Information of Drug (ID: DM27BL1)

Drug Name
Pibrentasvir
Synonyms
2WU922TK3L; A-1325912.0; ABT 530; ABT-530; ABT-530;Pibrentasvir; CHEMBL3545123; CS-8135; D10816; DB13878; Dimethyl N,N'-(((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)piperidin-1-yl)phenyl)pyrrolidine-2,5-diyl)bis((6-fluoro-1H-benzimidazole-5,2-diyl)((2S)-pyrrolidine-2,1-diyl)((2S,3R)-3-methoxy-1-oxobutane-1,2-diyl)))biscarbamate; EX-A865; J-690144; J3.646.121G; Pibrentasvir; Pibrentasvir (JAN/USAN/INN); Pibrentasvir [USAN]; SCHEMBL17639956; SCHEMBL2756579; UNII-2WU922TK3L
Therapeutic Class
Antiviral Agent
Affected Organisms
Hepatitis C Virus
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
3		 Molecular Weight 1113.201
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 17
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 17
Chemical Identifiers
Formula
C57H65F5N10O8
IUPAC Name
methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
Canonical SMILES
CC(C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C(=C3)F)C4CCC(N4C5=CC(=C(C(=C5)F)N6CCC(CC6)C7=CC=C(C=C7)F)F)C8=CC9=C(C=C8F)N=C(N9)C1CCCN1C(=O)C(C(C)OC)NC(=O)OC)NC(=O)OC)OC
InChI
InChI=1S/C57H65F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,45-50H,7-10,15-22H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t29-,30-,45-,46-,47+,48+,49+,50+/m1/s1
InChIKey
VJYSBPDEJWLKKJ-NLIMODCCSA-N
Cross-matching ID
PubChem CID
58031952
CAS Number
1353900-92-1
UNII
2WU922TK3L
DrugBank ID
DB13878
VARIDT ID
DR01291
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 Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2) OTW8V2V1 ABCG2_HUMAN Protein Interaction/Cellular Processes [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 Prospective Drug Candidates as Human Multidrug Transporter ABCG2 Inhibitors: an In Silico Drug Discovery Study. Cell Biochem Biophys. 2021 Jun;79(2):189-200. doi: 10.1007/s12013-021-00985-y. Epub 2021 May 5.