General Information of the Compound
| Compound ID |
CP0408002
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| Compound Name |
MLS003107617
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| Structure |
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| Formula |
C29H27N5O8S3
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| Molecular Weight |
669.763
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| Canonical SMILES |
Cc1ccc(cc1)S(=O)(=O)N(CC#C)C[C@@H]1[C@@H](OC(=O)Nc2cccs2)[C@H](Cn2n1c(=O)ccc2=O)OC(=O)Nc1cccs1
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| InChI |
InChI=1S/C29H27N5O8S3/c1-3-14-32(45(39,40)20-10-8-19(2)9-11-20)17-21-27(42-29(38)31-24-7-5-16-44-24)22(41-28(37)30-23-6-4-15-43-23)18-33-25(35)12-13-26(36)34(21)33/h1,4-13,15-16,21-22,27H,14,17-18H2,2H3,(H,30,37)(H,31,38)/t21-,22+,27-/m1/s1
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| InChIKey |
SRAGKCODTHYKPM-UMTXDNHDSA-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