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CHEBI:66903 - vismodegib

Default Structure
ChEBI IDCHEBI:66903
ChEBI Namevismodegib
Stars
DefinitionA benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metastatic basal cell carcinoma.
Last Modified17 December 2018
SubmitterSteve
DownloadsMolfile
FormulaC19H14Cl2N2O3S
Net Charge0
Average Mass421.305
Monoisotopic Mass420.01022
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIInChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
InChIKeyBPQMGSKTAYIVFO-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Roles:
Hedgehog signaling pathway inhibitor  Any pathway inhibitor that inhibits the Hedgehog signalling pathway.
SMO receptor antagonist  An antagonist that interferes with the action of smoothened (SMO) receptor.
teratogenic agent  A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
vismodegib (CHEBI:66903) has role antineoplastic agent (CHEBI:35610)
vismodegib (CHEBI:66903) has role Hedgehog signaling pathway inhibitor (CHEBI:140921)
vismodegib (CHEBI:66903) has role SMO receptor antagonist (CHEBI:66908)
vismodegib (CHEBI:66903) has role teratogenic agent (CHEBI:50905)
vismodegib (CHEBI:66903) is a benzamides (CHEBI:22702)
vismodegib (CHEBI:66903) is a monochlorobenzenes (CHEBI:83403)
vismodegib (CHEBI:66903) is a pyridines (CHEBI:26421)
vismodegib (CHEBI:66903) is a sulfone (CHEBI:35850)
IUPAC Name 
2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-(methylsulfonyl)benzamide
INNs  Source
vismodegibKEGG DRUG
vismodegibWHO MedNet
vismodégibWHO MedNet
vismodegibumWHO MedNet
Brand Name  Source
ErivedgeChemIDplus
Manual XrefsDatabases
4227DrugCentral
VismodegibWikipedia
Registry NumbersSources
Reaxys:12532124Reaxys
CAS:879085-55-9KEGG DRUG
CAS:879085-55-9ChemIDplus
Citations