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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:
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.
SMO receptor antagonist  An antagonist that interferes with the action of smoothened (SMO) receptor.
Hedgehog signaling pathway inhibitor  Any pathway inhibitor that inhibits the Hedgehog signalling pathway.
Applications:
antifibrotic agent  Any agent which acts to reduce fibrosis.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
vismodegib (CHEBI:66903) has role antifibrotic agent (CHEBI:233423)
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
vismodegibWHO MedNet
vismodegibKEGG DRUG
vismodégibWHO MedNet
vismodegibumWHO MedNet
Synonyms  Source
NSC-747691ChEMBL
NSC-755986ChEMBL
Brand Name  Source
ErivedgeChemIDplus
Manual XrefsDatabases
4227DrugCentral
VismodegibWikipedia
Registry NumbersSources
Reaxys:12532124Reaxys
CAS:879085-55-9ChemIDplus
CAS:879085-55-9KEGG DRUG
Citations