General Information of the Compound
| Compound ID |
CP0117156
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| Compound Name |
US9085576, 372
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| Structure |
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| Formula |
C22H22F3N3O
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| Molecular Weight |
401.432
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| Canonical SMILES |
NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC[C@H]2C[C@H]2c2ccccc2)ccc1F
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| InChI |
InChI=1S/C22H22F3N3O/c23-18-7-6-14(27-11-13-8-15(13)12-4-2-1-3-5-12)9-16(18)22(20(24)25)17-10-19(17)29-21(26)28-22/h1-7,9,13,15,17,19-20,27H,8,10-11H2,(H2,26,28)/t13-,15+,17+,19-,22-/m1/s1
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| InChIKey |
LXUQPRSGZIRWPM-KTPWHWSHSA-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