General Information of the Compound
| Compound ID |
CP0893327
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| Compound Name |
(4-((3-(dimethylamino)azetidin-1-yl)methyl)-3-(trifluoromethyl)phenyl)(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenylamino)methanol hydrochloride
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| Structure |
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| Formula |
C29H32ClF3N8O
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| Molecular Weight |
601.077
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| Canonical SMILES |
Cc1ccc(NC(O)c2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
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| InChI |
InChI=1S/C29H31F3N8O.ClH/c1-18-4-7-22(11-26(18)38-28-35-9-8-25(37-28)21-12-33-17-34-13-21)36-27(41)19-5-6-20(24(10-19)29(30,31)32)14-40-15-23(16-40)39(2)3;/h4-13,17,23,27,36,41H,14-16H2,1-3H3,(H,35,37,38);1H
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| InChIKey |
JRLLRORZWRCSHI-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: PT01071, Tyrosine-protein kinase ABL1
Protein ID: PT00875, Tyrosine-protein kinase Lyn