ONO-AE3-240   Click here for help

GtoPdb Ligand ID: 1943

Synonyms: ONO-AE3240
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 84.22
Molecular weight 531.25
XLogP 7.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(c1cccc2c1cccc2)C(=O)Nc1cc(ccc1Cc1ccccc1C(=O)O)Cn1cccn1)C
Isomeric SMILES CC(CC(c1cccc2c1cccc2)C(=O)Nc1cc(ccc1Cc1ccccc1C(=O)O)Cn1cccn1)C
InChI InChI=1S/C34H33N3O3/c1-23(2)19-31(30-14-7-11-25-9-3-5-12-28(25)30)33(38)36-32-20-24(22-37-18-8-17-35-37)15-16-27(32)21-26-10-4-6-13-29(26)34(39)40/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,36,38)(H,39,40)
InChI Key WXTQSWUTEXDKIF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid
Synonyms Click here for help
ONO-AE3240
Database Links Click here for help
GtoPdb PubChem SID 135650771
PubChem CID 15984632
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