General Information of the Compound
| Compound ID |
CP0333537
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| Compound Name |
US9085576, 449
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| Structure |
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| Formula |
C20H14F6N6O
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| Molecular Weight |
468.361
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| Canonical SMILES |
NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(Nc2ncnc3cc(cnc23)C(F)(F)F)ccc1F
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| InChI |
InChI=1S/C20H14F6N6O/c21-12-2-1-9(4-10(12)19(17(22)23)11-5-14(11)33-18(27)32-19)31-16-15-13(29-7-30-16)3-8(6-28-15)20(24,25)26/h1-4,6-7,11,14,17H,5H2,(H2,27,32)(H,29,30,31)/t11-,14+,19+/m0/s1
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| InChIKey |
RBDLNBHGMFNDGE-GEDNVKPRSA-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