General Information of the Compound
Compound ID |
CP0559241
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Compound Name |
US8754075, 23
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Structure |
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Formula |
C21H22F2N4O3
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Molecular Weight |
416.428
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Canonical SMILES |
C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(OCC3CC3)cn2)ccc1F
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InChI |
InChI=1S/C21H22F2N4O3/c1-21(18(23)11-30-20(24)27-21)15-8-13(4-6-16(15)22)26-19(28)17-7-5-14(9-25-17)29-10-12-2-3-12/h4-9,12,18H,2-3,10-11H2,1H3,(H2,24,27)(H,26,28)/t18-,21+/m0/s1
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InChIKey |
GWXKLHUXFNWDLV-GHTZIAJQSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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