vismodegib (CHEBI:66903)

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ChEBI Name	vismodegib

ChEBI ID	CHEBI:66903

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C19H14Cl2N2O3S

Net Charge

Average Mass

421.29700

Monoisotopic Mass

420.01022

InChI

InChI=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)

InChIKey

BPQMGSKTAYIVFO-UHFFFAOYSA-N

SMILES

CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1

Roles Classification
Biological Role(s):	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. Hedgehog signaling pathway inhibitor Any pathway inhibitor that inhibits the Hedgehog signalling pathway.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology
Outgoing	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

Brand Name	Source
Erivedge	ChemIDplus

Last Modified

17 December 2018