General Information of the Compound
| Compound ID |
CP0942862
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| Compound Name |
N-(4-Methyl-3-((1-(phenylsulfonyl)piperidin-4-yl)oxy)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
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| Structure |
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| Formula |
C32H37F3N4O4S
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| Molecular Weight |
630.733
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| Canonical SMILES |
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(S(=O)(=O)c2ccccc2)CC1
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| InChI |
InChI=1S/C32H37F3N4O4S/c1-23-8-11-26(21-30(23)43-27-12-14-39(15-13-27)44(41,42)28-6-4-3-5-7-28)36-31(40)24-9-10-25(29(20-24)32(33,34)35)22-38-18-16-37(2)17-19-38/h3-11,20-21,27H,12-19,22H2,1-2H3,(H,36,40)
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| InChIKey |
XZSVYPYGFJIDIB-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