General Information of the Compound
| Compound ID |
CP0354490
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| Compound Name |
4-(6-chloro-7-fluoro-1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
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| Structure |
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| Formula |
C21H19BCl2FN3O3
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| Molecular Weight |
462.117
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| Canonical SMILES |
Cl.NC(=N)c1ccc(cc1OCc1cccnc1)C1Cc2cc(Cl)c(F)cc2B(O)O1
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| InChI |
InChI=1S/C21H18BClFN3O3.ClH/c23-17-6-14-8-19(30-22(28)16(14)9-18(17)24)13-3-4-15(21(25)26)20(7-13)29-11-12-2-1-5-27-10-12;/h1-7,9-10,19,28H,8,11H2,(H3,25,26);1H
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| InChIKey |
LYGOCJOSRHVHRY-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