General Information of the Compound
| Compound ID |
CP0247735
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| Compound Name |
(4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-(4-hydroxyphenyl)-3-[(2R)-2-[[(5S)-5-(2-methylpropyl)-2-sulfanylidene-1-imidazolidinyl]methyl]-1-pyrrolidinyl]propan-2-yl]-2-imidazolidinethione
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| Structure |
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| Formula |
C41H55N5O3S2
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| Molecular Weight |
730.057
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| Canonical SMILES |
CCOc1ccc(CCN2[C@@H](Cc3ccc(O)cc3)CN([C@H](CN3CCC[C@@H]3CN3[C@@H](CC(C)C)CNC3=S)Cc3ccc(O)cc3)C2=S)cc1
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| InChI |
InChI=1S/C41H55N5O3S2/c1-4-49-39-17-11-30(12-18-39)19-21-44-36(24-32-9-15-38(48)16-10-32)28-46(41(44)51)35(23-31-7-13-37(47)14-8-31)26-43-20-5-6-33(43)27-45-34(22-29(2)3)25-42-40(45)50/h7-18,29,33-36,47-48H,4-6,19-28H2,1-3H3,(H,42,50)/t33-,34+,35+,36+/m1/s1
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| InChIKey |
ALEFYJITYVGOBP-WISKXVKBSA-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
Protein ID: PT06124, Paired box protein Pax-8