General Information of the Compound
| Compound ID |
CP0883158
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| Compound Name |
SID87349266
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| Structure |
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| Formula |
C42H50N4O7
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| Molecular Weight |
722.883
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| Canonical SMILES |
COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC
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| InChI |
InChI=1S/C42H50N4O7/c1-50-36-12-9-28(22-37(36)51-2)26-43-38(47)25-30-23-33(41(49)45-17-20-52-21-18-45)42(15-13-27-6-3-4-7-27)39-32(14-16-46(42)40(30)48)31-11-10-29(24-34(31)44-39)35-8-5-19-53-35/h5,8-12,19,22,24,27,30,33,44H,3-4,6-7,13-18,20-21,23,25-26H2,1-2H3,(H,43,47)/t30-,33-,42+/m1/s1
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| InChIKey |
GJTJLZKPUROZOP-NAPDOHDPSA-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