AGN193109   Click here for help

GtoPdb Ligand ID: 2640

Synonyms: AGN 193109 | AGN-93109
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 37.3
Molecular weight 392.18
XLogP 8.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)C1=CCC(c2c1cc(cc2)C#Cc1ccc(cc1)C(=O)O)(C)C
Isomeric SMILES Cc1ccc(cc1)C1=CCC(c2c1cc(cc2)C#Cc1ccc(cc1)C(=O)O)(C)C
InChI InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
InChI Key NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid
Synonyms Click here for help
AGN 193109 | AGN-93109
Database Links Click here for help
BindingDB Ligand 50029774
ChEMBL Ligand CHEMBL358145
GtoPdb PubChem SID 135649903
PubChem CID 177238
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Tocris
AGN 193109
Cat. No. 5758