SANT-1   

GtoPdb Ligand ID: 10330

Synonyms: Shh signaling antagonist V
Compound class: Synthetic organic
Comment: SANT-1 is a potent SMO antagonist and inhibitor of Hh pathway signalling [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 36.14
Molecular weight 373.23
XLogP 4.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1nn(c(c1C=NN1CCN(CC1)Cc1ccccc1)C)c1ccccc1
Isomeric SMILES Cc1nn(c(c1/C=N/N1CCN(CC1)Cc1ccccc1)C)c1ccccc1
InChI InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3/b24-17+
InChI Key FOORCIAZMIWALX-JJIBRWJFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanimine
Synonyms
Shh signaling antagonist V
Database Links
BindingDB Ligand 50249488
ChEMBL Ligand CHEMBL515916
GtoPdb PubChem SID 381745011
PubChem CID 6878030
RCSB PDB Ligand SNT
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Tocris
SANT-1
Cat. No. 1974