General Information of the Compound
| Compound ID |
CP0064162
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| Compound Name |
2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]methylamino]ethanol
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| Structure |
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| Formula |
C29H35FN4O3S
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| Molecular Weight |
538.689
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCC2=Cc3c(C[C@]2(CNCCO)C1)cnn3-c1ccc(F)cc1
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| InChI |
InChI=1S/C29H35FN4O3S/c1-28(2,3)22-4-10-26(11-5-22)38(36,37)33-14-12-23-16-27-21(17-29(23,20-33)19-31-13-15-35)18-32-34(27)25-8-6-24(30)7-9-25/h4-11,16,18,31,35H,12-15,17,19-20H2,1-3H3/t29-/m0/s1
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| InChIKey |
RUNFOMITFPZXBV-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