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CHEBI:228374 - smoothib

ChEBI IDCHEBI:228374
ChEBI Namesmoothib
Stars
DefinitionAn imidazopyrazole that is 1,6-dihydroimidazo[4,5-c]pyrazole substituted by 4-methylbenzyl and 4-{4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl}phenyl groups at positions 1 and 5, respectively. It is a novel inhibitor of the Hedgehog signaling pathway.
Last Modified9 May 2024
SubmitterAdnan
DownloadsMolfile
FormulaC33H33N7O
Net Charge0
Average Mass543.675
Monoisotopic Mass543.27466
SMILESCc1ccc(Cn2ncc3nc(-c4ccc(N5CCN(C(=O)CCc6cnc7ccccc67)CC5)cc4)nc32)cc1
InChIInChI=1S/C33H33N7O/c1-23-6-8-24(9-7-23)22-40-33-30(21-35-40)36-32(37-33)25-10-13-27(14-11-25)38-16-18-39(19-17-38)31(41)15-12-26-20-34-29-5-3-2-4-28(26)29/h2-11,13-14,20-21,34H,12,15-19,22H2,1H3,(H,36,37)
InChIKeyMCVSFHJAOXRNML-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
Hedgehog signaling pathway inhibitor  Any pathway inhibitor that inhibits the Hedgehog signalling pathway.
ChEBI Ontology
Outgoing Relation(s)
smoothib (CHEBI:228374) has role Hedgehog signaling pathway inhibitor (CHEBI:140921)
smoothib (CHEBI:228374) is a N-acylpiperazine (CHEBI:46844)
smoothib (CHEBI:228374) is a N-arylpiperazine (CHEBI:46848)
smoothib (CHEBI:228374) is a imidazopyrazole (CHEBI:192493)
smoothib (CHEBI:228374) is a indoles (CHEBI:24828)
smoothib (CHEBI:228374) is a tertiary carboxamide (CHEBI:140326)
smoothib (CHEBI:228374) is a toluenes (CHEBI:27024)
IUPAC Name 
3-(1H-indol-3-yl)-1-(4-{4-[1-(4-methylbenzyl)-1,6-dihydroimidazo[4,5-c]pyrazol-5-yl]phenyl}piperazin-1-yl)propan-1-one
Citations