General Information of the Compound
Compound ID |
CP0399266
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Compound Name |
Benzyl 5-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-ylcarbamoyl)-1-(2-(dimethylamino)-2-oxoethyl)-2,4,6-trimethyl-1,4-dihydropyridine-3-carboxylate
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Structure |
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Formula |
C34H44N4O5
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Molecular Weight |
588.749
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Canonical SMILES |
CC1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)=C(C)N(CC(=O)N(C)C)C(C)=C1C(=O)OCc1ccccc1
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InChI |
InChI=1S/C34H44N4O5/c1-22-31(33(41)36-28(18-25-12-8-6-9-13-25)29(39)19-35-27-16-17-27)23(2)38(20-30(40)37(4)5)24(3)32(22)34(42)43-21-26-14-10-7-11-15-26/h6-15,22,27-29,35,39H,16-21H2,1-5H3,(H,36,41)/t22?,28-,29+/m0/s1
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InChIKey |
WNPBYOTXURQWEF-HJADWECZSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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