General Information of the Compound
| Compound ID |
CP0850014
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| Compound Name |
SID103060936
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| Structure |
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| Formula |
C31H32FN3O3
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| Molecular Weight |
513.613
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| Canonical SMILES |
COc1cc(CN2CCC(C(=O)NC(c3ccc(F)cc3)c3ccc4ccccc4n3)CC2)cc(OC)c1
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| InChI |
InChI=1S/C31H32FN3O3/c1-37-26-17-21(18-27(19-26)38-2)20-35-15-13-24(14-16-35)31(36)34-30(23-7-10-25(32)11-8-23)29-12-9-22-5-3-4-6-28(22)33-29/h3-12,17-19,24,30H,13-16,20H2,1-2H3,(H,34,36)
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| InChIKey |
WXIIXROMGVLSQR-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: PT06172, Mothers against decapentaplegic homolog 3