compound 31 [PMID: 24809814]   Click here for help

GtoPdb Ligand ID: 8465

Synonyms: 
PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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 Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Synonyms Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL3290331
GtoPdb PubChem SID 252166675
PubChem CID 73729049
RCSB PDB Ligand 30J
Search Google for chemical match using the InChIKey XUZUIICAPXZZDU-GOSISDBHSA-N
Search Google for chemicals with the same backbone XUZUIICAPXZZDU
UniChem Compound Search for chemical match using the InChIKey XUZUIICAPXZZDU-GOSISDBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey XUZUIICAPXZZDU-GOSISDBHSA-N