General Information of the Compound
| Compound ID |
CP0449079
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| Compound Name |
(4R,5S)-4-(2-Fluoro-phenyl)-piperidine-3-carboxylic acid {(R)-3-[6-(4-chloro-phenylsulfanyl)-2-(4-methoxy-phenyl)-3-oxo-2,3-dihydro-pyridazin-4-yl]-1-methyl-propyl}-amide
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| Structure |
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| Formula |
C33H34ClFN4O3S
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| Molecular Weight |
621.178
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| Canonical SMILES |
COc1ccc(cc1)-n1nc(Sc2ccc(Cl)cc2)cc(CC[C@@H](C)NC(=O)[C@H]2CNCC[C@@H]2c2ccccc2F)c1=O
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| InChI |
InChI=1S/C33H34ClFN4O3S/c1-21(37-32(40)29-20-36-18-17-27(29)28-5-3-4-6-30(28)35)7-8-22-19-31(43-26-15-9-23(34)10-16-26)38-39(33(22)41)24-11-13-25(42-2)14-12-24/h3-6,9-16,19,21,27,29,36H,7-8,17-18,20H2,1-2H3,(H,37,40)/t21-,27-,29+/m1/s1
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| InChIKey |
UOBJNNBHUVYVRA-NRZUKODWSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound