General Information of the Compound
| Compound ID |
CP0903642
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| Compound Name |
N-(4-Chloro-3-((1-nicotinoylpiperidin-4-yl)oxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C31H33ClF3N5O3
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| Molecular Weight |
616.084
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| Canonical SMILES |
CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(OC4CCN(C(=O)c5cccnc5)CC4)c3)cc2C(F)(F)F)CC1
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| InChI |
InChI=1S/C31H33ClF3N5O3/c1-38-13-15-39(16-14-38)20-23-5-4-21(17-26(23)31(33,34)35)29(41)37-24-6-7-27(32)28(18-24)43-25-8-11-40(12-9-25)30(42)22-3-2-10-36-19-22/h2-7,10,17-19,25H,8-9,11-16,20H2,1H3,(H,37,41)
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| InChIKey |
REPZIGVQBCNOEP-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: PT00649, BCR/ABL p210 fusion protein
Protein ID: PT00888, Mast/stem cell growth factor receptor Kit