General Information of the Compound
| Compound ID |
CP0883947
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| Compound Name |
N-(4-Methyl-3-((1-(2-(pyridin-3-yl)acetyl)piperidin-4-yl)oxy)-phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)-benzamide
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| Structure |
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| Formula |
C33H38F3N5O3
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| Molecular Weight |
609.693
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)Cc2cccnc2)CC1
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| InChI |
InChI=1S/C33H38F3N5O3/c1-23-5-8-27(20-30(23)44-28-9-12-41(13-10-28)31(42)18-24-4-3-11-37-21-24)38-32(43)25-6-7-26(29(19-25)33(34,35)36)22-40-16-14-39(2)15-17-40/h3-8,11,19-21,28H,9-10,12-18,22H2,1-2H3,(H,38,43)
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| InChIKey |
VJFLDYVORQJAIN-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