General Information of the Compound
| Compound ID |
CP0496469
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| Compound Name |
(3S,4S)-3-Phenyl-piperidine-4-carboxylic acid {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 |
C33H35ClN4O3S
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| Molecular Weight |
603.188
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| Canonical SMILES |
COc1ccc(cc1)-n1nc(Sc2ccc(Cl)cc2)cc(CCC(C)NC(=O)[C@H]2CCNC[C@@H]2c2ccccc2)c1=O
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| InChI |
InChI=1S/C33H35ClN4O3S/c1-22(36-32(39)29-18-19-35-21-30(29)23-6-4-3-5-7-23)8-9-24-20-31(42-28-16-10-25(34)11-17-28)37-38(33(24)40)26-12-14-27(41-2)15-13-26/h3-7,10-17,20,22,29-30,35H,8-9,18-19,21H2,1-2H3,(H,36,39)/t22?,29-,30+/m0/s1
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| InChIKey |
LUZCMPFRWPPMHW-CTIJWOEKSA-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