General Information of the Compound
| Compound ID |
CP0529562
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| Compound Name |
(4S)-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
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| Structure |
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| Formula |
C26H23F3N6O
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| Molecular Weight |
492.505
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| Canonical SMILES |
C[C@@H]1CN(Cc2cc(ccc12)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1cnc(C)c1)c1cncnc1
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| InChI |
InChI=1S/C26H23F3N6O/c1-16-11-34(23-9-30-14-31-10-23)13-19-5-18(3-4-24(16)19)25(36)33-21-6-20(26(27,28)29)7-22(8-21)35-12-17(2)32-15-35/h3-10,12,14-16H,11,13H2,1-2H3,(H,33,36)/t16-/m1/s1
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| InChIKey |
CMJJZRAAQMUAFH-MRXNPFEDSA-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