ACAA   

GtoPdb Ligand ID: 2443

Synonyms: ACA
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 66.4
Molecular weight 337.17
XLogP 5.92
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCc1ccc(cc1)C=CC(=O)Nc1ccccc1C(=O)O
Isomeric SMILES CCCCCc1ccc(cc1)/C=C/C(=O)Nc1ccccc1C(=O)O
InChI InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
InChI Key GAMRBCZMOOMBSQ-CCEZHUSRSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
Synonyms
ACA
Database Links
BindingDB Ligand 50023173
CAS Registry No. 110683-10-8 (source: Scifinder)
ChEMBL Ligand CHEMBL173443
GtoPdb PubChem SID 135649885
PubChem CID 5353376
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