General Information of the Compound
| Compound ID |
CP0336780
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| Compound Name |
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]methyl]-N-ethylethanamine
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| Structure |
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| Formula |
C31H39FN4O2S
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| Molecular Weight |
550.744
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| Canonical SMILES |
CCN(CC)C[C@@]12CN(CCC1=Cc1c(C2)cnn1-c1ccc(F)cc1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
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| InChI |
InChI=1S/C31H39FN4O2S/c1-6-34(7-2)21-31-19-23-20-33-36(27-12-10-26(32)11-13-27)29(23)18-25(31)16-17-35(22-31)39(37,38)28-14-8-24(9-15-28)30(3,4)5/h8-15,18,20H,6-7,16-17,19,21-22H2,1-5H3/t31-/m0/s1
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| InChIKey |
YWEJXMRKAAFWNX-HKBQPEDESA-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