General Information of the Compound
| Compound ID |
CP0904605
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| Compound Name |
3-Chloro-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 |
C25H29Cl3N6O3
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| Molecular Weight |
567.905
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| Canonical SMILES |
CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.Cl.Cl
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| InChI |
InChI=1S/C25H27ClN6O3.2ClH/c1-30(23(33)13-27)16-17-3-2-4-18(11-17)20-14-28-25(29-15-20)32-9-7-31(8-10-32)22-6-5-19(24(34)35)12-21(22)26;;/h2-6,11-12,14-15H,7-10,13,16,27H2,1H3,(H,34,35);2*1H
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| InChIKey |
HWXBGKVIURAJOO-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