 |
| Ligand Name:
6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| HET ID: 49D |
PubChem:
135567003
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: Clc1ccc(cc1)[C@@H](Nc1[nH]c(=O)c2c(n1)n(nc2)C1CCCC1)C |
| Standard InChI: InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m0/s1 |
| Molecular Formula: C18H20ClN5O |
Mol. Weight: 357.8373 |
Heavy Atoms: 25 |
| Charge: 0 |
Is Chiral: True |
logP: 4.1342 |
| HBD: 2 |
HBA: 5 |
TPSA: 75.6 |
| #Bonds: 30 |
#Rotatable Bonds: 4 |
Shape Complexity: 0.3888889 |
| Stereocomplexity: 0.055555556 |
Ligand Type: Small Molecule |