Details of the Drug

General Information of Drug (ID: DM9KTSG)

Drug Name

S-1360

Synonyms

GW-810781; 810781

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

313.28

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H12FN3O3
IUPAC Name: (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
Canonical SMILES: C1=CC(=CC=C1CC2=CC=C(O2)C(=O)/C=C(/C3=NC=NN3)\\O)F
InChI: InChI=1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-
InChIKey: HFHDGHOGHWXXDT-ZSOIEALJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Integrase (HIV IN)	TT5FH9Y	POL_HV1B1	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00046332) A Study Comparing 4 Doses Of GW810781 Versus Placebo In HIV-Infected Patients. U.S. National Institutes of Health.
2	HIV-1 integrase inhibitors: an emerging clinical reality. Drugs R D. 2007;8(3):155-68.