 |
| 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 |
Ligand Type: Small Molecule |