General Information of the Compound
| Compound ID |
CP0360971
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| Compound Name |
4-[(3S)-1-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2,1-benzoxaborinin-3-yl]-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(cc1OCc1cccnc1)[C@@H]1Cc2ccc(cc2B(O)O1)C(F)(F)F
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| InChI |
InChI=1S/C22H19BF3N3O3.ClH/c24-22(25,26)16-5-3-14-8-19(32-23(30)18(14)10-16)15-4-6-17(21(27)28)20(9-15)31-12-13-2-1-7-29-11-13;/h1-7,9-11,19,30H,8,12H2,(H3,27,28);1H/t19-;/m0./s1
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| InChIKey |
DFCWVDGZBOIYOG-FYZYNONXSA-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