General Information of the Compound
| Compound ID |
CP0950446
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| Compound Name |
methyl 3-(4-(5-methyl-1-(4-oxo-3,4-dihydropyrrolo[1,2-f][1,2,4]triazin-2-yl)-1H-pyrazole-4-carbonyl)piperazin-1-ylsulfonyl)thiophene-2-carboxylate
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| Structure |
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| Formula |
C21H21N7O6S2
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| Molecular Weight |
531.576
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| Canonical SMILES |
COC(=O)c1sccc1S(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
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| InChI |
InChI=1S/C21H21N7O6S2/c1-13-14(12-22-28(13)21-23-18(29)15-4-3-6-27(15)24-21)19(30)25-7-9-26(10-8-25)36(32,33)16-5-11-35-17(16)20(31)34-2/h3-6,11-12H,7-10H2,1-2H3,(H,23,24,29)
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| InChIKey |
OEELYQLCKVBAGJ-UHFFFAOYSA-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