General Information of the Compound
| Compound ID |
CP0456433
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| Compound Name |
[(4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone
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| Structure |
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| Formula |
C28H24F4N6O3S
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| Molecular Weight |
600.598
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| Canonical SMILES |
CCn1cc(cn1)S(=O)(=O)N1CCC2=Cc3c(C[C@@]2(C1)C(=O)c1cc(ccn1)C(F)(F)F)cnn3-c1ccc(F)cc1
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| InChI |
InChI=1S/C28H24F4N6O3S/c1-2-36-16-23(15-34-36)42(40,41)37-10-8-19-12-25-18(14-35-38(25)22-5-3-21(29)4-6-22)13-27(19,17-37)26(39)24-11-20(7-9-33-24)28(30,31)32/h3-7,9,11-12,14-16H,2,8,10,13,17H2,1H3/t27-/m0/s1
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| InChIKey |
KVTQKSCFCBHQMN-MHZLTWQESA-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