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Ligand Download |
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| Ligand Name: 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one | ||
| HET ID: UK1 | PubChem: 154584718 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCC[C@H](n1c(cc2c1ccc(c2)N1CCOC(C1)(C)C)C(=O)N1CCc2c([C@@H]1C)c(n(n2)c1cc(C)c(c(c1)C)F)n1ccn(c1=O)c1ccc2c(c1F)cnn2C)c1noc(=O)[nH]1 | ||
| Standard InChI: InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1 | ||
| Molecular Formula: C47H49F2N11O5 | Mol. Weight: 885.9595 | Heavy Atoms: 65 |
| Charge: 0 | Is Chiral: True | logP: 6.9937 |
| HBD: 1 | HBA: 15 | TPSA: 159.17 |
| #Bonds: 77 | #Rotatable Bonds: 10 | Shape Complexity: 0.3617021 |
| Stereocomplexity: 0.04255319 | ||