General Information of the Compound
| Compound ID |
CP0447086
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| Compound Name |
(S)-2-(2-((4-(benzylsulfonyl)-3-methylpiperazin-1-yl)methyl)-4-chlorophenyl)acetic acid
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| Structure |
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| Formula |
C21H25ClN2O4S
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| Molecular Weight |
436.961
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| Canonical SMILES |
C[C@H]1CN(Cc2cc(Cl)ccc2CC(O)=O)CCN1S(=O)(=O)Cc1ccccc1
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| InChI |
InChI=1S/C21H25ClN2O4S/c1-16-13-23(14-19-11-20(22)8-7-18(19)12-21(25)26)9-10-24(16)29(27,28)15-17-5-3-2-4-6-17/h2-8,11,16H,9-10,12-15H2,1H3,(H,25,26)/t16-/m0/s1
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| InChIKey |
USELGMAYVJTSGV-INIZCTEOSA-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