General Information of the Compound
| Compound ID |
CP0721301
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| Compound Name |
(2E)-3-[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridin-3-yl]prop-2-enoic Acid Dihydrochloride
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| Structure |
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| Formula |
C21H28Cl2N2O2
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| Molecular Weight |
411.373
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| Canonical SMILES |
Cc1ccc(-c2c(/C=C/C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
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| InChI |
InChI=1S/C21H26N2O2.2ClH/c1-13(2)11-19-18(12-22)21(16-7-5-14(3)6-8-16)17(15(4)23-19)9-10-20(24)25;;/h5-10,13H,11-12,22H2,1-4H3,(H,24,25);2*1H/b10-9+;;
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| InChIKey |
CDTHVBICXYVCEE-TTWKNDKESA-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