General Information of the Compound
| Compound ID |
CP0942783
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| Compound Name |
N-(4-Methyl-3-((1-propionylpiperidin-4-yl)oxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C29H37F3N4O3
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| Molecular Weight |
546.634
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| Canonical SMILES |
CCC(=O)N1CCC(Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)CC1
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| InChI |
InChI=1S/C29H37F3N4O3/c1-4-27(37)36-11-9-24(10-12-36)39-26-18-23(8-5-20(26)2)33-28(38)21-6-7-22(25(17-21)29(30,31)32)19-35-15-13-34(3)14-16-35/h5-8,17-18,24H,4,9-16,19H2,1-3H3,(H,33,38)
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| InChIKey |
BTAHQDOUPAFUHA-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