General Information of the Compound
| Compound ID |
CP0940898
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| Compound Name |
Methyl 4-({2-(acetylamino)-4-[2-(4-{[amino(imino)methyl]amino}phenyl)ethyl]-1,3-thiazol-5-yl}methyl)benzoatehydrochloride
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| Structure |
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| Formula |
C23H26ClN5O3S
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| Molecular Weight |
488.013
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| Canonical SMILES |
COC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1.Cl
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| InChI |
InChI=1S/C23H25N5O3S.ClH/c1-14(29)26-23-28-19(12-7-15-5-10-18(11-6-15)27-22(24)25)20(32-23)13-16-3-8-17(9-4-16)21(30)31-2;/h3-6,8-11H,7,12-13H2,1-2H3,(H4,24,25,27)(H,26,28,29);1H
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| InChIKey |
HMSKDVCROBBOSX-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: PT02562, Membrane primary amine oxidase
Protein ID: PT03817, Membrane primary amine oxidase