CHEBI:138438 - 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide

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ChEBI Name 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide ChEBI ID CHEBI:138438 ChEBI ASCII Name 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide Definition A member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo) receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. Stars This entity has been manually annotated by the ChEBI Team. Submitter Ceri Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formula C28H28ClN3OS Net Charge 0 Average Mass 490.061 Monoisotopic Mass 489.16416 InChI InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23- InChIKey VFSUUTYAEQOIMW-YHBQERECSA-N SMILES C=12C(=CC=CC1)C(=C(S2)C(N(CC=3C=CC=C(C3)C=4C=CN=CC4)[C@H]5CC[C@@H](CC5)NC)=O)Cl Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) Biological Role(s): SMO receptor agonist An agonist that enhances the action of smoothened (SMO) receptor. (via 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide ) View more via ChEBI Ontology ChEBI Ontology Outgoing 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide (CHEBI:138438) has role SMO receptor agonist (CHEBI:131809) 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide (CHEBI:138438) is a 1-benzothiophenes (CHEBI:38836) 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide (CHEBI:138438) is a biaryl (CHEBI:64459) 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide (CHEBI:138438) is a organochlorine compound (CHEBI:36683) 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide (CHEBI:138438) is a phenylpyridine (CHEBI:38193) 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide (CHEBI:138438) is a secondary amino compound (CHEBI:50995) 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide (CHEBI:138438) is a tertiary carboxamide (CHEBI:140326) IUPAC Name 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide Synonyms Sources 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]benzo[b]thiophene-2-carboxamide ChEBI SAG ChEBI SG8 PDBeChem smoothened agonist ChEBI Manual Xrefs Databases SG8 PDBeChem Smoothened_agonist Wikipedia View more database links Registry Number Type Source 912545-86-9 CAS Registry Number SUBMITTER Citations Types Sources 20600593 PubMed citation Europe PMC 22013124 PubMed citation Europe PMC 23981360 PubMed citation Europe PMC 24005160 PubMed citation Europe PMC 27241024 PubMed citation Europe PMC 27672740 PubMed citation Europe PMC 27702396 PubMed citation Europe PMC 27801979 PubMed citation Europe PMC 28198775 PubMed citation Europe PMC 28538564 PubMed citation Europe PMC Last Modified 07 March 2018