General Information of the Compound
| Compound ID |
CP0404426
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| Compound Name |
[(4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone
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| Structure |
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| Formula |
C29H25FN4O3S
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| Molecular Weight |
528.609
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| Canonical SMILES |
Cc1ccc(cc1)S(=O)(=O)N1CCC2=Cc3c(C[C@@]2(C1)C(=O)c1ccccn1)cnn3-c1ccc(F)cc1
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| InChI |
InChI=1S/C29H25FN4O3S/c1-20-5-11-25(12-6-20)38(36,37)33-15-13-22-16-27-21(18-32-34(27)24-9-7-23(30)8-10-24)17-29(22,19-33)28(35)26-4-2-3-14-31-26/h2-12,14,16,18H,13,15,17,19H2,1H3/t29-/m0/s1
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| InChIKey |
BWJSGTSHQSLHEA-LJAQVGFWSA-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