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Ligand Download |
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| Ligand Name: N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide | ||
| HET ID: 15S | PubChem: 137347936 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(CN1CCc2c3[C@@H]1CNC(=O)c3ccc2)N[C@H](C(=O)N1CCC(=CC1)c1ccc(cc1)F)C | ||
| Standard InChI: InChI=1S/C27H29FN4O3/c1-17(27(35)31-12-9-19(10-13-31)18-5-7-21(28)8-6-18)30-24(33)16-32-14-11-20-3-2-4-22-25(20)23(32)15-29-26(22)34/h2-9,17,23H,10-16H2,1H3,(H,29,34)(H,30,33)/t17-,23-/m0/s1 | ||
| Molecular Formula: C27H29FN4O3 | Mol. Weight: 476.54257 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: 2.8844 |
| HBD: 2 | HBA: 7 | TPSA: 81.75 |
| #Bonds: 41 | #Rotatable Bonds: 7 | Shape Complexity: 0.37037036 |
| Stereocomplexity: 0.074074075 | ||