General Information of the Compound
| Compound ID |
CP0679751
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| Compound Name |
rac-2-{5-Chloro-2-[5,5-dimethyl-2-oxo-3-(2,2,2-trifluoroacetylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-8-ylamino]-pyrimidin-4-ylamino}-3-fluoro-N-methyl-benzamide 2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C28H25ClF7N7O5
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| Molecular Weight |
707.991
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| Canonical SMILES |
CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H24ClF4N7O3.C2HF3O2/c1-25(2)10-18(36-23(41)26(29,30)31)22(40)35-17-9-12(7-8-14(17)25)34-24-33-11-15(27)20(38-24)37-19-13(21(39)32-3)5-4-6-16(19)28;3-2(4,5)1(6)7/h4-9,11,18H,10H2,1-3H3,(H,32,39)(H,35,40)(H,36,41)(H2,33,34,37,38);(H,6,7)
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| InChIKey |
XFWJBSSSWQZGAD-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