PS020990   Click here for help

GtoPdb Ligand ID: 660

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 96.24
Molecular weight 577.21
XLogP 8.18
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)CNC(=O)C(Nc1nc(NCc2cccc(c2)Cl)nc(c1)n1ccnc1)CC1CCCCC1
Isomeric SMILES Clc1ccc(cc1)CNC(=O)C(Nc1nc(NCc2cccc(c2)Cl)nc(c1)n1ccnc1)CC1CCCCC1
InChI InChI=1S/C30H33Cl2N7O/c31-24-11-9-22(10-12-24)18-34-29(40)26(16-21-5-2-1-3-6-21)36-27-17-28(39-14-13-33-20-39)38-30(37-27)35-19-23-7-4-8-25(32)15-23/h4,7-15,17,20-21,26H,1-3,5-6,16,18-19H2,(H,34,40)(H2,35,36,37,38)
InChI Key HIENPNTVAACRGD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexylpropanamide
Database Links Click here for help
GtoPdb PubChem SID 135650862
PubChem CID 20814785
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