 |
| Ligand Name:
(7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| HET ID: 7KJ |
PubChem:
124081192
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: COc1ccc(c2c1cccc2)Cn1cnc2c(c1=O)c1CC[C@H](Cc1s2)NCc1c(C)noc1C |
| Standard InChI: InChI=1S/C28H28N4O3S/c1-16-23(17(2)35-31-16)13-29-19-9-10-22-25(12-19)36-27-26(22)28(33)32(15-30-27)14-18-8-11-24(34-3)21-7-5-4-6-20(18)21/h4-8,11,15,19,29H,9-10,12-14H2,1-3H3/t19-/m1/s1 |
| Molecular Formula: C28H28N4O3S |
Mol. Weight: 500.6119 |
Heavy Atoms: 36 |
| Charge: 0 |
Is Chiral: True |
logP: 5.3109 |
| HBD: 1 |
HBA: 8 |
TPSA: 110.42 |
| #Bonds: 42 |
#Rotatable Bonds: 6 |
Shape Complexity: 0.32142857 |
| Stereocomplexity: 0.035714287 |
Ligand Type: Small Molecule |