General Information of the Compound
| Compound ID |
CP0411344
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| Compound Name |
MLS003124149
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| Structure |
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| Formula |
C27H29N5O2S
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| Molecular Weight |
487.629
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| Canonical SMILES |
CCSc1ccc(cc1)-c1cc(NC=O)c2ncc(-c3cccc(c3)C(=O)NCCN(C)C)n2c1
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| InChI |
InChI=1S/C27H29N5O2S/c1-4-35-23-10-8-19(9-11-23)22-15-24(30-18-33)26-29-16-25(32(26)17-22)20-6-5-7-21(14-20)27(34)28-12-13-31(2)3/h5-11,14-18H,4,12-13H2,1-3H3,(H,28,34)(H,30,33)
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| InChIKey |
FDJLPSYPQBUVEW-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: PT06124, Paired box protein Pax-8