General Information of the Compound
| Compound ID |
CP0050874
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| Compound Name |
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
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| Structure |
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| Formula |
C31H37FN4O2S
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| Molecular Weight |
548.728
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCC2=Cc3c(C[C@]2(CN2CCCC2)C1)cnn3-c1ccc(F)cc1
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| InChI |
InChI=1S/C31H37FN4O2S/c1-30(2,3)24-6-12-28(13-7-24)39(37,38)35-17-14-25-18-29-23(19-31(25,22-35)21-34-15-4-5-16-34)20-33-36(29)27-10-8-26(32)9-11-27/h6-13,18,20H,4-5,14-17,19,21-22H2,1-3H3/t31-/m0/s1
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| InChIKey |
DJIPAQKYTMAKDS-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