 |
| Ligand Name:
5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one |
| HET ID: CJG |
PubChem:
86723730
|
| DrugBank: - |
ChEMBL: CHEMBL3911017 |
| Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)CN1CCc2c(C1=O)c(Cl)c(cc2Cl)c1c(C)noc1C |
| Standard InChI: InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28) |
| Molecular Formula: C22H21Cl2N3O3 |
Mol. Weight: 446.32645 |
Heavy Atoms: 30 |
| Charge: 0 |
Is Chiral: False |
logP: 4.7067 |
| HBD: 1 |
HBA: 5 |
TPSA: 79.2 |
| #Bonds: 34 |
#Rotatable Bonds: 3 |
Shape Complexity: 0.3181818 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |