General Information of the Compound
| Compound ID |
CP0333683
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| Compound Name |
(4S)-1-benzyl-4-(4-bromophenyl)-6-methyl-2-[2-(3-pyridyl)ethylamino]-4H-pyrimidine-5-carboxylic acid methyl ester
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| Structure |
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| Formula |
C27H27BrN4O2
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| Molecular Weight |
519.443
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| Canonical SMILES |
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2cccnc2)=N[C@H]1c1ccc(Br)cc1
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| InChI |
InChI=1S/C27H27BrN4O2/c1-19-24(26(33)34-2)25(22-10-12-23(28)13-11-22)31-27(30-16-14-20-9-6-15-29-17-20)32(19)18-21-7-4-3-5-8-21/h3-13,15,17,25H,14,16,18H2,1-2H3,(H,30,31)/t25-/m0/s1
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| InChIKey |
BGGYGMBBCKWEPN-VWLOTQADSA-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: PT06109, Geminin
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06033, Microphthalmia-associated transcription factor