General Information of the Compound
| Compound ID |
CP0566913
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| Compound Name |
[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-(1H-imidazol-2-yl)methanone
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| Structure |
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| Formula |
C27H21F4N5O3S
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| Molecular Weight |
571.556
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| Canonical SMILES |
Fc1ccc(cc1)-n1ncc2C[C@@]3(CN(CCC3=Cc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)c1ncc[nH]1
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| InChI |
InChI=1S/C27H21F4N5O3S/c28-20-3-5-21(6-4-20)36-23-13-19-9-12-35(40(38,39)22-7-1-18(2-8-22)27(29,30)31)16-26(19,14-17(23)15-34-36)24(37)25-32-10-11-33-25/h1-8,10-11,13,15H,9,12,14,16H2,(H,32,33)/t26-/m0/s1
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| InChIKey |
UBVLDRKGWUBHPL-SANMLTNESA-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