General Information of the Compound
| Compound ID |
CP0487995
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| Compound Name |
6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
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| Structure |
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| Formula |
C23H29N5O2
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| Molecular Weight |
407.518
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| Canonical SMILES |
CC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
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| InChI |
InChI=1S/C23H29N5O2/c1-2-17-14-27(13-16-6-4-3-5-7-16)15-20(17)21-25-22-19(23(29)26-21)12-24-28(22)18-8-10-30-11-9-18/h3-7,12,17-18,20H,2,8-11,13-15H2,1H3,(H,25,26,29)/t17-,20-/m1/s1
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| InChIKey |
BRMLQSDHYPTXMV-YLJYHZDGSA-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
Protein ID: PT02038, Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
Protein ID: PT03075, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A