General Information of the Compound
| Compound ID |
CP0495262
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| Compound Name |
(4R)-4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
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| Structure |
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| Formula |
C29H33F3N6O
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| Molecular Weight |
538.618
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| Canonical SMILES |
CC[C@H]1CN(Cc2cc(ccc12)C(=O)Nc1cc(CN2CCN(C)CC2)cc(c1)C(F)(F)F)c1cncnc1
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| InChI |
InChI=1S/C29H33F3N6O/c1-3-21-17-38(26-14-33-19-34-15-26)18-23-12-22(4-5-27(21)23)28(39)35-25-11-20(10-24(13-25)29(30,31)32)16-37-8-6-36(2)7-9-37/h4-5,10-15,19,21H,3,6-9,16-18H2,1-2H3,(H,35,39)/t21-/m0/s1
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| InChIKey |
DGYSAXDYYWORIW-NRFANRHFSA-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: PT02113, Epithelial discoidin domain-containing receptor 1
Protein ID: PT01071, Tyrosine-protein kinase ABL1