Ligand |
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| Ligand Name: [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | ||
| HET ID: R4J | PubChem: 146026047 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: OC[C@](c1cc2c(s1)c(ccn2)c1cc(Cl)cc2c1O[C@H](C2)C(=O)N1CCNCC1)(CCl)O | ||
| Standard InChI: InChI=1S/C23H23Cl2N3O4S/c24-11-23(31,12-29)19-10-17-21(33-19)15(1-2-27-17)16-9-14(25)7-13-8-18(32-20(13)16)22(30)28-5-3-26-4-6-28/h1-2,7,9-10,18,26,29,31H,3-6,8,11-12H2/t18-,23+/m1/s1 | ||
| Molecular Formula: C23H23Cl2N3O4S | Mol. Weight: 508.41742 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: 3.0374 |
| HBD: 3 | HBA: 8 | TPSA: 123.16 |
| #Bonds: 38 | #Rotatable Bonds: 6 | Shape Complexity: 0.39130434 |
| Stereocomplexity: 0.08695652 | Ligand Type: Small Molecule | |
Binding Affinity |
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