General Information of the Compound
| Compound ID |
CP0089042
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| Compound Name |
MLS000689772
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| Structure |
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| Formula |
C18H14N4O3S2
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| Molecular Weight |
398.469
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| Canonical SMILES |
Oc1c(Sc2nnc[nH]2)cc(NS(=O)(=O)c2ccccc2)c2ccccc12
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| InChI |
InChI=1S/C18H14N4O3S2/c23-17-14-9-5-4-8-13(14)15(10-16(17)26-18-19-11-20-21-18)22-27(24,25)12-6-2-1-3-7-12/h1-11,22-23H,(H,19,20,21)
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| InChIKey |
DIHWMXSCKBJTOT-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: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Protein ID: PT06124, Paired box protein Pax-8