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]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

313.28

Topological Polar Surface Area (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], [3]

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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.
3	Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues. Bioorg Med Chem. 2007 Jun 1;15(11):3818-24.
4	Radium 223 dichloride for prostate cancer treatment. Drug Des Devel Ther. 2017 Sep 6;11:2643-2651.
5	2007 FDA drug approvals: a year of flux. Nat Rev Drug Discov. 2008 Feb;7(2):107-9.
6	2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
7	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
8	The naphthyridinone GSK364735 is a novel, potent human immunodeficiency virus type 1 integrase inhibitor and antiretroviral. Antimicrob Agents Chemother. 2008 Mar;52(3):901-8.
9	Elvitegravir: a new HIV integrase inhibitor. Antivir Chem Chemother. 2009 Oct 19;20(2):79-85.
10	Why have ten or so nontoxic, retrovirus integrase inhibitors not been made available for AIDS treatment. Biomed Pharmacother. 1999 Dec;53(10):484-6.
11	Long-acting shot prevents infection with HIV analogue. Nature. doi:10.1038/nature.2014.14819. 04 March 2014
12	US patent application no. 8,497,270, Macrocyclic integrase inhibitors.