UC1

2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE

Created:	1999-07-08
Last modified:	2021-03-01

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4 entries where UC1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	11

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Chemical Component Summary
Name	2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE
Synonyms	UC781
Systematic Name (OpenEye OEToolkits)	N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methyl-furan-3-carbothioamide
Formula	C₁₇ H₁₈ Cl N O₂ S
Molecular Weight	335.848
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C
SMILES	CACTVS	3.341	CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
Canonical SMILES	CACTVS	3.341	CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
InChI	InChI	1.03	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	InChI	1.03	YZHIXLCGPOTQNB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB05871
Name	UC-781
Groups	investigational
Description	UC-781 is a thiocarboxanilide non-nucleoside reverse transcriptase inhibitor (NNRTI). It is a topical microbicide targeted against the AIDS virus.
Synonyms	UC-781
Indication	Investigated for use/treatment in HIV infection.
Categories	Amides Anti-Infective Agents Anti-Retroviral Agents Antiviral Agents Sulfur Compounds
CAS number	178870-32-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682