General Information of the Compound
| Compound ID |
CP0545412
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| Compound Name |
5-[2-[[[2-(2,3-dihydro-1H-indol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]methyl]-N-methylsulfonylanilino]pentanoic acid
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| Structure |
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| Formula |
C27H31F3N6O4S
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| Molecular Weight |
592.644
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| Canonical SMILES |
CN(Cc1ccccc1N(CCCCC(O)=O)S(C)(=O)=O)c1nc(Nc2ccc3NCCc3c2)ncc1C(F)(F)F
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| InChI |
InChI=1S/C27H31F3N6O4S/c1-35(17-19-7-3-4-8-23(19)36(41(2,39)40)14-6-5-9-24(37)38)25-21(27(28,29)30)16-32-26(34-25)33-20-10-11-22-18(15-20)12-13-31-22/h3-4,7-8,10-11,15-16,31H,5-6,9,12-14,17H2,1-2H3,(H,37,38)(H,32,33,34)
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| InChIKey |
XHVOZHLINNPOHR-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: PT01141, Focal adhesion kinase 1
Protein ID: PT01098, Protein-tyrosine kinase 2-beta