Ligand |
||
 | ||
| Ligand Name: (2R,4aR)-11-Chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-3-(prop-2-enoyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1′,2′:4,5]pyrazino[2,3-c]quinolin-5(6H)-one | ||
| Canonical SMILES: C=CC(=O)N(C1)[C@H](C)CN([C@H]12)c3c(N(C2=O)C)cnc4c3cc(Cl)c(c4F)-c5c(O)cccc5F | ||
| Standard InChI: InChI=1S/C25H21ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h4-9,12,17,33H,1,10-11H2,2-3H3/t12-,17-/m1/s1 | ||
| HET Code: O7K | PubChem: 138678754 | |
| DrugBank: - | ChEMBL: CHEMBL4461434 | |
| Molecular Formula: C25H21ClF2N4O3 | Mol. Weight: 498.127 | logP: 4.1071 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 76.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 64.82 | 10.26 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |