General Information of the Compound
| Compound ID |
CP0404631
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| Compound Name |
6-(4-Chloro-phenylsulfanyl)-4-((R)-3-{[(4R,5S)-4-(4-fluoro-phenyl)-piperidin-3-ylmethyl]-amino}-butyl)-2-(4-methoxy-phenyl)-2H-pyridazin-3-one
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| Structure |
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| Formula |
C33H36ClFN4O2S
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| Molecular Weight |
607.195
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| Canonical SMILES |
COc1ccc(cc1)-n1nc(Sc2ccc(Cl)cc2)cc(CC[C@@H](C)NC[C@H]2CNCC[C@@H]2c2ccc(F)cc2)c1=O
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| InChI |
InChI=1S/C33H36ClFN4O2S/c1-22(37-21-25-20-36-18-17-31(25)23-5-9-27(35)10-6-23)3-4-24-19-32(42-30-15-7-26(34)8-16-30)38-39(33(24)40)28-11-13-29(41-2)14-12-28/h5-16,19,22,25,31,36-37H,3-4,17-18,20-21H2,1-2H3/t22-,25-,31-/m1/s1
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| InChIKey |
PWXFIVWHBYGMBN-XAPASHSMSA-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