General Information of the Compound
| Compound ID |
CP0201622
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| Compound Name |
(4S)-1-[(1S)-1-benzyl-2-[(2R)-2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidino]ethyl]-4-(4-hydroxybenzyl)-3-phenethyl-imidazolidine-2-thione
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| Structure |
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| Formula |
C42H49N5O2S2
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| Molecular Weight |
720.021
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| Canonical SMILES |
Oc1ccc(C[C@H]2CNC(=S)N2C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1
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| InChI |
InChI=1S/C42H49N5O2S2/c48-39-17-13-33(14-18-39)24-36-27-43-41(50)46(36)29-35-12-7-22-44(35)28-37(25-32-10-5-2-6-11-32)47-30-38(26-34-15-19-40(49)20-16-34)45(42(47)51)23-21-31-8-3-1-4-9-31/h1-6,8-11,13-20,35-38,48-49H,7,12,21-30H2,(H,43,50)/t35-,36+,37+,38+/m1/s1
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| InChIKey |
HJLIQEBRJUVETG-SPWOZAQASA-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