General Information of the Compound
| Compound ID |
CP0486433
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| Compound Name |
(3R,4S)-4-Phenyl-piperidine-3-carboxylic acid {3-[6-(4-chloro-phenylsulfanyl)-2-(4-methoxy-phenyl)-3-oxo-2,3-dihydro-pyridazin-4-yl]-propyl}-amide
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| Structure |
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| Formula |
C32H33ClN4O3S
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| Molecular Weight |
589.161
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| Canonical SMILES |
COc1ccc(cc1)-n1nc(Sc2ccc(Cl)cc2)cc(CCCNC(=O)[C@H]2CNCC[C@@H]2c2ccccc2)c1=O
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| InChI |
InChI=1S/C32H33ClN4O3S/c1-40-26-13-11-25(12-14-26)37-32(39)23(20-30(36-37)41-27-15-9-24(33)10-16-27)8-5-18-35-31(38)29-21-34-19-17-28(29)22-6-3-2-4-7-22/h2-4,6-7,9-16,20,28-29,34H,5,8,17-19,21H2,1H3,(H,35,38)/t28-,29+/m1/s1
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| InChIKey |
XNTXBSPADVVTGZ-WDYNHAJCSA-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