Details of the Drug

General Information of Drug (ID: DM5XMHB)

Drug Name

UC-781

Synonyms

Thiocarboxanilide; UC-040; UC-10; UC-82; Oxathiin carboxanilide analogs, Biosyn/CONRAD; UC analogs, Biosyn/CONRAD; Oxathiin carboxanilide analogs, Uniroyal/NCI/Southern Research Institute; UC analogs, Uniroyal/NCI/Southern Research Institute

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

335.8

Topological Polar Surface Area (xlogp)

4.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H18ClNO2S
IUPAC Name: N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
Canonical SMILES: CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)OCC=C(C)C
InChI: InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
InChIKey: YZHIXLCGPOTQNB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3000926
CAS Number: 178870-32-1
DrugBank ID: DB05871
TTD ID: D00BTW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00441909) Phase I Study of Safety and Persistence of UC-781 Vaginal Microbicide. U.S. National Institutes of Health.
2	First phase 1 double-blind, placebo-controlled, randomized rectal microbicide trial using UC781 gel with a novel index of ex vivo efficacy. PLoS One. 2011;6(9):e23243.
3	The nonnucleoside reverse transcriptase inhibitor UC-781 inhibits human immunodeficiency virus type 1 infection of human cervical tissue and dissemination by migratory cells. J Virol. 2005 Sep;79(17):11179-86.
4	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
5	HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.Nat Struct Mol Biol.2012 Jan 22;19(2):253-9.
6	A peptide inhibitor of HIV-1 reverse transcriptase using alpha,beta-dehydro residues: a structure-based computer model. J Biomol Struct Dyn. 1998 Oct;16(2):347-54.
7	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
8	Quadruple nucleos(t)ide reverse transcriptase inhibitors-only regimen of tenofovir plus zidovudine/lamivudine/abacavir in heavily pre-treated HIV-1 infected patients: salvage therapy or backbone only Curr HIV Res. 2009 May;7(3):320-6.
9	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
10	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.