General Information of the Compound
| Compound ID |
CP0895117
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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]-butyl}-amide hydrochloride
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| Structure |
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| Formula |
C33H36Cl2N4O3S
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| Molecular Weight |
639.649
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| Canonical SMILES |
COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(C(C)CCNC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
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| InChI |
InChI=1S/C33H35ClN4O3S.ClH/c1-22(16-19-36-32(39)30-21-35-18-17-28(30)23-6-4-3-5-7-23)29-20-31(42-27-14-8-24(34)9-15-27)37-38(33(29)40)25-10-12-26(41-2)13-11-25;/h3-15,20,22,28,30,35H,16-19,21H2,1-2H3,(H,36,39);1H/t22?,28-,30+;/m1./s1
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| InChIKey |
YALZTSYWCHRMDT-HAQOPDRESA-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