General Information of the Compound
| Compound ID |
CP0535788
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| Compound Name |
5-O-[[1-[2-[2-[2-[4-[[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl]-5-ethoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl] 3-O-ethyl 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
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| Structure |
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| Formula |
C54H58Br2N10O12
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| Molecular Weight |
1198.924
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| Canonical SMILES |
CCOC(=O)C1=C(C)NC(C)=C(C1c1c(C)onc1-c1ccc(Br)cc1)C(=O)OCc1cn(CCOCCOCCn2cc(COC(=O)C3=C(C)NC(C)=C(C3c3c(C)onc3-c3ccc(Br)cc3)C(=O)OCC)nn2)nn1
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| InChI |
InChI=1S/C54H58Br2N10O12/c1-9-73-51(67)41-29(3)57-31(5)43(47(41)45-33(7)77-61-49(45)35-11-15-37(55)16-12-35)53(69)75-27-39-25-65(63-59-39)19-21-71-23-24-72-22-20-66-26-40(60-64-66)28-76-54(70)44-32(6)58-30(4)42(52(68)74-10-2)48(44)46-34(8)78-62-50(46)36-13-17-38(56)18-14-36/h11-18,25-26,47-48,57-58H,9-10,19-24,27-28H2,1-8H3
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| InChIKey |
CGEFSAWBLMCMJR-UHFFFAOYSA-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