General Information of the Compound
| Compound ID |
CP0868621
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| Compound Name |
SID121283946
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| Structure |
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| Formula |
C36H59N5OS2
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| Molecular Weight |
642.036
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| Canonical SMILES |
CC(C)C[C@H]1CNC(=S)N1C[C@H]1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C1=S
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| InChI |
InChI=1S/C36H59N5OS2/c1-26(2)18-31-21-37-35(43)39(31)24-30-12-9-17-38(30)23-32(19-27(3)4)41-25-33(20-28-13-15-34(42)16-14-28)40(36(41)44)22-29-10-7-5-6-8-11-29/h13-16,26-27,29-33,42H,5-12,17-25H2,1-4H3,(H,37,43)/t30-,31+,32+,33+/m1/s1
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| InChIKey |
FJOUSLJCSOLAGW-GJBCSVNNSA-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