SAG1.3   Click here for help

GtoPdb Ligand ID: 10327

Synonyms: compound 22 [PMID: 12391318] | SMO agonist (SAG) | Smoothened agonist
Compound class: Synthetic organic
Comment: SAG1.3 is a small-molecule that was originally reported as a Smoothened (SMO) agonist [1]. PubChem CID 76210627 represents an alternative stereoisomer of SAG1.3. The compound has subsequently been identified as a FZD6 partial agonist that binds within the receptor's transmembrane core [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 73.47
Molecular weight 489.16
XLogP 5.85
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CNC1CCC(CC1)N(C(=O)c1sc2c(c1Cl)cccc2)Cc1cccc(c1)c1ccncc1
Isomeric SMILES CNC1CCC(CC1)N(C(=O)c1sc2c(c1Cl)cccc2)Cc1cccc(c1)c1ccncc1
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
InChI Key VFSUUTYAEQOIMW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-chloro-N-[4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide
Synonyms Click here for help
compound 22 [PMID: 12391318] | SMO agonist (SAG) | Smoothened agonist
Database Links Click here for help
GtoPdb PubChem SID 381745008
PubChem CID 5284330
Search Google for chemical match using the InChIKey VFSUUTYAEQOIMW-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey VFSUUTYAEQOIMW-UHFFFAOYSA-N
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Tocris
SAG
Cat. No. 4366