General Information of the Compound
| Compound ID |
CP0243695
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| Compound Name |
US9085576, 140
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| Structure |
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| Formula |
C21H17ClF2N4O3
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| Molecular Weight |
446.841
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| Canonical SMILES |
NC1=N[C@](CF)([C@@H]2C[C@@H]2O1)c1cc(NC(=O)c2ccc(OCC#C)cn2)cc(F)c1Cl
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| InChI |
InChI=1S/C21H17ClF2N4O3/c1-2-5-30-12-3-4-16(26-9-12)19(29)27-11-6-14(18(22)15(24)7-11)21(10-23)13-8-17(13)31-20(25)28-21/h1,3-4,6-7,9,13,17H,5,8,10H2,(H2,25,28)(H,27,29)/t13-,17+,21-/m1/s1
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| InChIKey |
BWHXRUGMGCQMEW-GQNMWPQZSA-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