General Information of the Compound
| Compound ID |
CP0332609
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| Compound Name |
MLS000083238
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| Structure |
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| Formula |
C20H29N3O5S
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| Molecular Weight |
423.535
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(o1)S(=O)(=O)Cc1ccccc1C
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| InChI |
InChI=1S/C20H29N3O5S/c1-13(2)11-16(21-18(24)28-20(4,5)6)17-22-23-19(27-17)29(25,26)12-15-10-8-7-9-14(15)3/h7-10,13,16H,11-12H2,1-6H3,(H,21,24)/t16-/m0/s1
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| InChIKey |
YHEGOWAWRJPXJC-INIZCTEOSA-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: PT01214, Tyrosine-protein kinase JAK2