General Information of the Compound
| Compound ID |
CP0860331
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| Compound Name |
SID121283937
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| Structure |
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| Formula |
C39H51N5O2S2
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| Molecular Weight |
686.004
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| Canonical SMILES |
CC(C)C[C@H]1CNC(=S)N1C[C@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C1=S
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| InChI |
InChI=1S/C39H51N5O2S2/c1-28(2)21-33-24-40-38(47)43(33)26-32-9-6-19-41(32)25-34(22-30-10-14-36(45)15-11-30)44-27-35(23-31-12-16-37(46)17-13-31)42(39(44)48)20-18-29-7-4-3-5-8-29/h3-5,7-8,10-17,28,32-35,45-46H,6,9,18-27H2,1-2H3,(H,40,47)/t32-,33+,34+,35+/m1/s1
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| InChIKey |
AZWDZDHCJRDAAZ-KWRMZWAXSA-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