General Information of the Compound
| Compound ID |
CP0495256
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| Compound Name |
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 |
C27H29F3N6O
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| Molecular Weight |
510.564
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| Canonical SMILES |
CN1CCN(Cc2cc(NC(=O)c3ccc4CCN(Cc4c3)c3cncnc3)cc(c2)C(F)(F)F)CC1
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| InChI |
InChI=1S/C27H29F3N6O/c1-34-6-8-35(9-7-34)16-19-10-23(27(28,29)30)13-24(11-19)33-26(37)21-3-2-20-4-5-36(17-22(20)12-21)25-14-31-18-32-15-25/h2-3,10-15,18H,4-9,16-17H2,1H3,(H,33,37)
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| InChIKey |
HDTCSYZQKDPDHW-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: PT02113, Epithelial discoidin domain-containing receptor 1
Protein ID: PT01071, Tyrosine-protein kinase ABL1