PD123177   

GtoPdb Ligand ID: 596

Synonyms: PD 123177 | PD-123177
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 101.45
Molecular weight 480.22
XLogP 1.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N
Isomeric SMILES OC(=O)C1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N
InChI InChI=1S/C29H28N4O3/c1-19-14-20(12-13-23(19)30)16-32-18-31-24-17-33(26(29(35)36)15-25(24)32)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,26-27H,15-17,30H2,1H3,(H,35,36)
InChI Key KLVDUSUYBDMJKR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-[(4-amino-3-methylphenyl)methyl]-5-[2,2-di(phenyl)acetyl]-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid
Synonyms
PD 123177 | PD-123177
Database Links
CAS Registry No. 114785-12-5 (source: Scifinder)
ChEMBL Ligand CHEMBL1188080
GtoPdb PubChem SID 135650791
PubChem CID 114899
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