Chemical Component Summary

Name2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE
SynonymsUC781
IdentifiersN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methyl-furan-3-carbothioamide
FormulaC17 H18 Cl N O2 S
Molecular Weight335.848
TypeNON-POLYMER
Isomeric SMILESCc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
InChIInChI=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)
InChIKeyYZHIXLCGPOTQNB-UHFFFAOYSA-N

Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count41
Aromatic Bond Count11

Drug Info: DrugBank

DrugBank IDDB05871 
NameUC-781
Groups investigational
DescriptionUC-781 is a thiocarboxanilide non-nucleoside reverse transcriptase inhibitor (NNRTI). It is a topical microbicide targeted against the AIDS virus.
SynonymsUC-781
IndicationInvestigated for use/treatment in HIV infection.
Categories
  • Amides
  • Anti-Infective Agents
  • Anti-Retroviral Agents
  • Antiviral Agents
  • Sulfur Compounds
CAS number178870-32-1

Drug Targets

NameTarget SequencePharmacological ActionActions
Gag-Pol polyproteinMGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...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

Related Resource References

Resource NameReference
PubChem 3000926, 154050
ChEMBL CHEMBL54893