General Information of the Compound
| Compound ID |
CP0847685
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| Compound Name |
SID49734785
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| Structure |
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| Formula |
C27H31BrClN5OS
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| Molecular Weight |
589.003
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| Canonical SMILES |
OCCCn1c(CCCNc2nc(-c3cccc(Br)c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21
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| InChI |
InChI=1S/C27H31BrClN5OS/c28-20-8-4-7-19(15-20)23-18-36-27(32-23)30-10-5-9-26-31-22-16-21(29)24(33-11-2-1-3-12-33)17-25(22)34(26)13-6-14-35/h4,7-8,15-18,35H,1-3,5-6,9-14H2,(H,30,32)
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| InChIKey |
KRULXQRCZJZJIK-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