General Information of the Compound
| Compound ID |
CP0429847
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| Compound Name |
5-Fluoro-3-methyl-pyridine-2-carboxylic acid [3-((3R,4aS)-1-amino-3-methyl-4a-oxo-3,4,6,7,8,9-hexahydro-4a?-thia-2,5,9a-triaza-benzocyclohepten-3-yl)-4-fluoro-phenyl]-amide
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| Structure |
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| Formula |
C21H24F2N6O2S
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| Molecular Weight |
462.526
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| Canonical SMILES |
Cc1cc(F)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1
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| InChI |
InChI=1S/C21H24F2N6O2S/c1-13-9-14(22)11-25-18(13)19(30)27-15-5-6-17(23)16(10-15)21(2)12-32(31)26-7-3-4-8-29(32)20(24)28-21/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H2,24,28)(H,27,30)/t21-,32+/m0/s1
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| InChIKey |
WWGKDRARRKPDPH-GFJKYASSSA-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