PD-118057   Click here for help

GtoPdb Ligand ID: 7676

Synonyms: PD 118057 | PD118057
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 49.33
Molecular weight 385.06
XLogP 6.87
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1ccccc1Nc1ccc(cc1)CCc1ccc(c(c1)Cl)Cl
Isomeric SMILES OC(=O)c1ccccc1Nc1ccc(cc1)CCc1ccc(c(c1)Cl)Cl
InChI InChI=1S/C21H17Cl2NO2/c22-18-12-9-15(13-19(18)23)6-5-14-7-10-16(11-8-14)24-20-4-2-1-3-17(20)21(25)26/h1-4,7-13,24H,5-6H2,(H,25,26)
InChI Key ZCQOSCDABPVAFB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[4-[2-(3,4-dichlorophenyl)ethyl]phenyl]amino]benzoic acid
Synonyms Click here for help
PD 118057 | PD118057
Database Links Click here for help
CAS Registry No. 313674-97-4 (source: Scifinder)
ChEMBL Ligand CHEMBL521083
GtoPdb PubChem SID 223366011
PubChem CID 9864959
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Tocris
PD 118057
Cat. No. 2830