General Information of the Compound
| Compound ID |
CP0575620
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| Compound Name |
US9085576, 350
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| Structure |
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| Formula |
C21H14ClF3N6O
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| Molecular Weight |
458.831
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| Canonical SMILES |
NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(Nc2ncc(F)c3cc(cnc23)C#N)ccc1Cl
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| InChI |
InChI=1S/C21H14ClF3N6O/c22-14-2-1-10(4-12(14)21(19(24)25)13-5-16(13)32-20(27)31-21)30-18-17-11(15(23)8-29-18)3-9(6-26)7-28-17/h1-4,7-8,13,16,19H,5H2,(H2,27,31)(H,29,30)/t13-,16+,21+/m0/s1
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| InChIKey |
SQFZDAOSJQBZRX-CQURBHOASA-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