General Information of the Compound
| Compound ID |
CP0340135
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| Compound Name |
4-[[1-hydroxy-6-(trifluoromethyl)-3H-2,1-benzoxaborol-3-yl]methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
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| Structure |
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| Formula |
C22H20BClF3N3O3
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| Molecular Weight |
477.679
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| Canonical SMILES |
Cl.NC(=N)c1ccc(CC2OB(O)c3cc(ccc23)C(F)(F)F)cc1OCc1cccnc1
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| InChI |
InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)15-4-6-16-18(10-15)23(30)32-20(16)9-13-3-5-17(21(27)28)19(8-13)31-12-14-2-1-7-29-11-14;/h1-8,10-11,20,30H,9,12H2,(H3,27,28);1H
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| InChIKey |
SJWIYNDYLDXFMU-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: PT00868, Coagulation factor X
Protein ID: PT01859, Kallikrein-1
Protein ID: PT02569, Kallikrein-14
Protein ID: PT02568, Kallikrein-5
Protein ID: PT03015, Kallikrein-7
Protein ID: PT04137, Kallikrein-8
Protein ID: PT02196, Plasma kallikrein
Protein ID: PT00822, Prothrombin
Protein ID: PT01043, Urokinase-type plasminogen activator