General Information of the Compound
| Compound ID |
CP0551419
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| Compound Name |
5-But-2-ynyloxy-pyrazine-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 |
C23H26FN7O3S
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| Molecular Weight |
499.572
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| Canonical SMILES |
CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1
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| InChI |
InChI=1S/C23H26FN7O3S/c1-3-4-11-34-20-14-26-19(13-27-20)21(32)29-16-7-8-18(24)17(12-16)23(2)15-35(33)28-9-5-6-10-31(35)22(25)30-23/h7-8,12-14H,5-6,9-11,15H2,1-2H3,(H2,25,30)(H,29,32)/t23-,35+/m0/s1
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| InChIKey |
QGBHKZZINIDUSU-IYLMVCPTSA-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