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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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

Combinatorial Drugs (CBD)

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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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.