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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 22 [PMID: 12391318] | SMO agonist (SAG) | Smoothened agonist
Database Links Click here for help
Specialist databases
GPCRdb Ligand SAG1.3
Other databases
GtoPdb PubChem SID 381745008
PubChem CID 5284330
Search Google for chemical match using the InChIKey VFSUUTYAEQOIMW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VFSUUTYAEQOIMW
UniChem Compound Search for chemical match using the InChIKey VFSUUTYAEQOIMW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VFSUUTYAEQOIMW-UHFFFAOYSA-N

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SAG (links to external site)
Cat. No. 4366