General Information of the Compound
| Compound ID |
CP0239865
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| Compound Name |
4-[(1-hydroxy-5-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide;hydrochloride
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| Structure |
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| Formula |
C22H23BClN3O4
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| Molecular Weight |
439.708
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| Canonical SMILES |
Cl.COc1ccc2B(O)OC(Cc3ccc(C(N)=N)c(OCc4cccnc4)c3)c2c1
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| InChI |
InChI=1S/C22H22BN3O4.ClH/c1-28-16-5-7-19-18(11-16)21(30-23(19)27)10-14-4-6-17(22(24)25)20(9-14)29-13-15-3-2-8-26-12-15;/h2-9,11-12,21,27H,10,13H2,1H3,(H3,24,25);1H
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| InChIKey |
CZCQHLKWYANBTR-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