Details of the Drug

General Information of Drug (ID: DM7CIN4)

Drug Name

GSK-625433

Synonyms

NS5B HCV polymerase inhibitors, GlaxoSmithKline; SB-711845; SB-750330; 625433

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Phase 1	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

512.6

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H32N4O5S
IUPAC Name: (2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Canonical SMILES: CC(C)(C)C1=C(C=C(C=C1)C(=O)N2[C@H]([C@H](C[C@@]2(CN3C=CC=N3)C(=O)O)COC)C4=NC=CS4)OC
InChI: InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)/t18-,21-,26-/m1/s1
InChIKey: HLQXYDHLDZTWDW-KAWPREARSA-N

Cross-matching ID

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00439959) Monotherapy Versus Placebo Over 14 or 17 Days in Healthy and Hepatitis C Infected Adults. U.S. National Institutes of Health.
2	Preclinical Characterization of PF-00868554, a Potent Nonnucleoside Inhibitor of the Hepatitis C Virus RNA-Dependent RNA Polymerase . Antimicrob Agents Chemother. 2009 June; 53(6): 2544-2552.