General Information of the Compound
| Compound ID |
CP0954916
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| Compound Name |
3-({[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridin-3-yl]acetyl}amino)benzoic acid dihydrochloride
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| Structure |
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| Formula |
C27H33Cl2N3O3
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| Molecular Weight |
518.485
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| Canonical SMILES |
Cc1ccc(-c2c(CC(=O)Nc3cccc(C(=O)O)c3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
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| InChI |
InChI=1S/C27H31N3O3.2ClH/c1-16(2)12-24-23(15-28)26(19-10-8-17(3)9-11-19)22(18(4)29-24)14-25(31)30-21-7-5-6-20(13-21)27(32)33;;/h5-11,13,16H,12,14-15,28H2,1-4H3,(H,30,31)(H,32,33);2*1H
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| InChIKey |
KESGMWGTSXMTDO-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