General Information of the Compound
| Compound ID |
CP0367499
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| Compound Name |
(4S)-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidino]ethyl]-3-(cyclohexylmethyl)-4-(4-hydroxybenzyl)imidazolidine-2-thione
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| Structure |
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| Formula |
C41H53N5O2S2
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| Molecular Weight |
712.042
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| Canonical SMILES |
Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C2=S)cc1
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| InChI |
InChI=1S/C41H53N5O2S2/c47-38-17-13-31(14-18-38)22-35-25-42-40(49)44(35)28-34-12-7-21-43(34)27-36(23-30-8-3-1-4-9-30)46-29-37(24-32-15-19-39(48)20-16-32)45(41(46)50)26-33-10-5-2-6-11-33/h1,3-4,8-9,13-20,33-37,47-48H,2,5-7,10-12,21-29H2,(H,42,49)/t34?,35-,36-,37-/m0/s1
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| InChIKey |
ROVGVQKXMAMTLO-DBKYYFATSA-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