General Information of the Compound
| Compound ID |
CP0445625
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| Compound Name |
MLS003129868
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| Structure |
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| Formula |
C32H36ClN3O5S
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| Molecular Weight |
610.176
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| Canonical SMILES |
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(C1=O)n(C)c1ccccc21
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| InChI |
InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29-/m0/s1
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| InChIKey |
VJARKWPJXPJMID-KERYWQKISA-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: PT06124, Paired box protein Pax-8