General Information of the Compound
| Compound ID |
CP0954479
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| Compound Name |
4-{4-[5-(3-{[Glycyl(methyl)amino]methyl}phenyl)pyrimidin-2-yl]piperazin-1-yl}benzoic acid dihydrochloride
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| Structure |
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| Formula |
C25H30Cl2N6O3
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| Molecular Weight |
533.46
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| Canonical SMILES |
CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)c1)C(=O)CN.Cl.Cl
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| InChI |
InChI=1S/C25H28N6O3.2ClH/c1-29(23(32)14-26)17-18-3-2-4-20(13-18)21-15-27-25(28-16-21)31-11-9-30(10-12-31)22-7-5-19(6-8-22)24(33)34;;/h2-8,13,15-16H,9-12,14,17,26H2,1H3,(H,33,34);2*1H
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| InChIKey |
GYRUYUHMZIMETG-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
Protein ID: PT03817, Membrane primary amine oxidase
Protein ID: PT02562, Membrane primary amine oxidase