 |
| Ligand Name:
1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione |
| HET ID: R3Y |
PubChem:
138610287
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: F[C@H]1CNC[C@H]1Oc1c(C)cc(cc1c1ccnc2c1sc(c2)CN1C(=O)CCC1=O)Cl |
| Standard InChI: InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1 |
| Molecular Formula: C23H21ClFN3O3S |
Mol. Weight: 473.94754 |
Heavy Atoms: 32 |
| Charge: 0 |
Is Chiral: True |
logP: 4.5295 |
| HBD: 1 |
HBA: 7 |
TPSA: 99.77 |
| #Bonds: 38 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.3478261 |
| Stereocomplexity: 0.08695652 |
Ligand Type: Small Molecule |