Details of the Drug

General Information of Drug (ID: DMSTJ6Q)

Drug Name
INX-189
Synonyms INX-08032; INX-08189; INX-108; Nucleoside polymerase inhibitors (HCV infection), Cardiff University/Rega Institute; Nucleoside polymerase inhibitors (oral, HCV infection), Inhibitex
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 658.6
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C30H39N6O9P
IUPAC Name
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
Canonical SMILES
C[C@@H](C(=O)OCC(C)(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C30H39N6O9P/c1-17(26(38)42-15-29(2,3)4)35-46(40,45-20-13-9-11-18-10-7-8-12-19(18)20)43-14-21-23(37)30(5,39)27(44-21)36-16-32-22-24(36)33-28(31)34-25(22)41-6/h7-13,16-17,21,23,27,37,39H,14-15H2,1-6H3,(H,35,40)(H2,31,33,34)/t17-,21+,23+,27+,30+,46?/m0/s1
InChIKey
YFXGICNMLCGLHJ-RSKRLRQZSA-N
Cross-matching ID
PubChem CID
46700744
CAS Number
1234490-83-5
UNII
62F4AD749Y
DrugBank ID
DB11966
TTD ID
D08TQP
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis C virus RNA-directed RNA polymerase (HCV NS5B) TTMVBWH POLG_HCV1 Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome c oxidase subunit 2 (COX2) OTTMVBJJ COX2_HUMAN Gene/Protein Processing [3]
DNA-directed RNA polymerase, mitochondrial (POLRMT) OT5Q8ZUJ RPOM_HUMAN Gene/Protein Processing [3]
NADH-ubiquinone oxidoreductase chain 1 (ND1) OTCLGIXV NU1M_HUMAN Gene/Protein Processing [3]
NADH-ubiquinone oxidoreductase chain 5 (ND5) OT45LW1K NU5M_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01425970) Chronically-infected HCV Genotype 2 and 3 Treatment-naive Subjects: Part A: Safety and Efficacy of INX-08189 With Peg IFN Alfa-2a and Ribavirin. Part B: INX-08189 in Interferon Free Treatment With Daclatasvir and/or Ribavirin. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of Bristol-Myers Squibb.
3 Effects of BMS-986094, a Guanosine Nucleotide Analogue, on Mitochondrial DNA Synthesis and Function. Toxicol Sci. 2016 Oct;153(2):396-408. doi: 10.1093/toxsci/kfw135. Epub 2016 Jul 27.