General Information of the Compound
| Compound ID |
CP0401614
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| Compound Name |
(4S)-1-benzyl-4-(4-bromophenyl)-2-(2-methoxyethylamino)-6-methyl-4H-pyrimidine-5-carboxylic acid methyl ester
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| Structure |
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| Formula |
C23H26BrN3O3
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| Molecular Weight |
472.383
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| Canonical SMILES |
COCCNC1=N[C@H](C(C(=O)OC)=C(C)N1Cc1ccccc1)c1ccc(Br)cc1
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| InChI |
InChI=1S/C23H26BrN3O3/c1-16-20(22(28)30-3)21(18-9-11-19(24)12-10-18)26-23(25-13-14-29-2)27(16)15-17-7-5-4-6-8-17/h4-12,21H,13-15H2,1-3H3,(H,25,26)/t21-/m0/s1
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| InChIKey |
VWURODAJFFFZOZ-NRFANRHFSA-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