General Information of the Compound
| Compound ID |
CP0859247
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| Compound Name |
N-(4-Methyl-3-((1-nicotinoylazetidin-3-yl)methoxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C31H34F3N5O3
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| Molecular Weight |
581.639
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OCC1CN(C(=O)c2cccnc2)C1
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| InChI |
InChI=1S/C31H34F3N5O3/c1-21-5-8-26(15-28(21)42-20-22-17-39(18-22)30(41)24-4-3-9-35-16-24)36-29(40)23-6-7-25(27(14-23)31(32,33)34)19-38-12-10-37(2)11-13-38/h3-9,14-16,22H,10-13,17-20H2,1-2H3,(H,36,40)
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| InChIKey |
FEAKFWGIUURCKV-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