General Information of the Compound
| Compound ID |
CP0302077
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| Compound Name |
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-(piperidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
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| Structure |
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| Formula |
C32H39FN4O2S
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| Molecular Weight |
562.755
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCC2=Cc3c(C[C@]2(CN2CCCCC2)C1)cnn3-c1ccc(F)cc1
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| InChI |
InChI=1S/C32H39FN4O2S/c1-31(2,3)25-7-13-29(14-8-25)40(38,39)36-18-15-26-19-30-24(21-34-37(30)28-11-9-27(33)10-12-28)20-32(26,23-36)22-35-16-5-4-6-17-35/h7-14,19,21H,4-6,15-18,20,22-23H2,1-3H3/t32-/m0/s1
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| InChIKey |
DOLSDPWCNNSYNQ-YTTGMZPUSA-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