General Information of the Compound
| Compound ID |
CP0860633
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| Compound Name |
SID121283940
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| Structure |
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| Formula |
C38H57N5O2S2
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| Molecular Weight |
680.041
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| Canonical SMILES |
CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccc(O)cc2)cc1
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| InChI |
InChI=1S/C38H57N5O2S2/c1-6-45-36-15-11-29(12-16-36)17-19-41-34(22-30-9-13-35(44)14-10-30)26-43(38(41)47)33(21-28(4)5)24-40-18-7-8-31(40)25-42-32(20-27(2)3)23-39-37(42)46/h9-16,27-28,31-34,44H,6-8,17-26H2,1-5H3,(H,39,46)/t31-,32+,33+,34+/m1/s1
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| InChIKey |
ZMTRPPZPJFXNFP-WNQXLSPZSA-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