General Information of the Compound
| Compound ID |
CP0103034
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| Compound Name |
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butan-1-one
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| Structure |
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| Formula |
C23H28N4OS
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| Molecular Weight |
408.571
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| Canonical SMILES |
Cc1cccc(N2CCN(CC2)C(=O)CCCSc2nc3ccccc3[nH]2)c1C
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| InChI |
InChI=1S/C23H28N4OS/c1-17-7-5-10-21(18(17)2)26-12-14-27(15-13-26)22(28)11-6-16-29-23-24-19-8-3-4-9-20(19)25-23/h3-5,7-10H,6,11-16H2,1-2H3,(H,24,25)
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| InChIKey |
QPAJOTKHEPUBDD-UHFFFAOYSA-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
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3