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| Ligand Name: N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETH YL]-L-ALANINAMIDE |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB651 |
PubChem:
11840933
|
Synonym(s):
- n-(1-cyanocyclopropyl)-3-({[(2s)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-l-alaninamide
- yl]-l-alaninamide
- db07587
- q27096805
- n-(1-cyanocyclopropyl)-3-({[(2s)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)eth
show 4 synonym(s)
|
| DrugBank: DB07587 |
ChEMBL: CHEMBL1231927 |
| Canonical SMILES: Fc1ccc(cc1)[C@@H](C(F)(F)F)N[C@H](C(=O)NC2(C#N)CC2)CS(=O)(=O)C[C@@H]3CCC(=O)N3 |
| Standard InChI: InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1 |
| Molecular Formula: C20H22F4N4O4S |
Mol. Weight: 490.1298 |
logP: 1.25308 |
| HBD: 3 | HBA: 6 |
| #Rotatable Bonds: 9 | TPSA: 128.16 |