General Information of the Compound
| Compound ID |
CP0865859
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| Compound Name |
SID121283973
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| Structure |
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| Formula |
C44H53N5O3S2
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| Molecular Weight |
764.074
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| Canonical SMILES |
CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1
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| InChI |
InChI=1S/C44H53N5O3S2/c1-2-52-42-20-14-32(15-21-42)22-24-47-39(27-35-12-18-41(51)19-13-35)31-49(44(47)54)38(26-34-10-16-40(50)17-11-34)29-46-23-6-9-36(46)30-48-37(28-45-43(48)53)25-33-7-4-3-5-8-33/h3-5,7-8,10-21,36-39,50-51H,2,6,9,22-31H2,1H3,(H,45,53)/t36-,37+,38+,39+/m1/s1
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| InChIKey |
QCUBIVMFCWHQOX-QRIZJJBVSA-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