General Information of the Compound
| Compound ID |
CP0891982
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| Compound Name |
(4-(((S)-3-((dimethylamino)methyl)pyrrolidin-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 |
C31H36ClF3N8O
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| Molecular Weight |
629.131
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| Canonical SMILES |
Cc1ccc(NC(O)c2ccc(CN3CC[C@@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
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| InChI |
InChI=1S/C31H35F3N8O.ClH/c1-20-4-7-25(13-28(20)40-30-37-10-8-27(39-30)24-14-35-19-36-15-24)38-29(43)22-5-6-23(26(12-22)31(32,33)34)18-42-11-9-21(17-42)16-41(2)3;/h4-8,10,12-15,19,21,29,38,43H,9,11,16-18H2,1-3H3,(H,37,39,40);1H/t21-,29?;/m0./s1
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| InChIKey |
WUBCUCUJJCTKCP-HUZAIJNCSA-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