General Information of the Compound
| Compound ID |
CP0458149
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| Compound Name |
(4aS)-4a-(azetidin-1-ylmethyl)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
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| Structure |
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| Formula |
C30H35FN4O2S
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| Molecular Weight |
534.701
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCC2=Cc3c(C[C@]2(CN2CCC2)C1)cnn3-c1ccc(F)cc1
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| InChI |
InChI=1S/C30H35FN4O2S/c1-29(2,3)23-5-11-27(12-6-23)38(36,37)34-16-13-24-17-28-22(18-30(24,21-34)20-33-14-4-15-33)19-32-35(28)26-9-7-25(31)8-10-26/h5-12,17,19H,4,13-16,18,20-21H2,1-3H3/t30-/m0/s1
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| InChIKey |
XUHSVEXCUONJNQ-PMERELPUSA-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