compound 31 [PMID: 24809814]   

GtoPdb Ligand ID: 8465

Synonyms: 
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 68.94
Molecular weight 454.17
XLogP 6.32
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1ccc(nc1)N1CCN(CC1C)c1nnc(c2c1cc(Cl)cc2)Cc1ccccc1
Isomeric SMILES N#Cc1ccc(nc1)N1CCN(C[C@H]1C)c1nnc(c2c1cc(Cl)cc2)Cc1ccccc1
InChI InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1
InChI Key XUZUIICAPXZZDU-GOSISDBHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Synonyms
Database Links
ChEMBL Ligand CHEMBL3290331
GtoPdb PubChem SID 252166675
PubChem CID 73729049
RCSB PDB Ligand 30J
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