General Information of the Compound
| Compound ID |
CP0476999
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| Compound Name |
6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
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| Structure |
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| Formula |
C22H27N5O2
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| Molecular Weight |
393.491
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| Canonical SMILES |
C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
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| InChI |
InChI=1S/C22H27N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-19(15)20-24-21-18(22(28)25-20)11-23-27(21)17-7-9-29-10-8-17/h2-6,11,15,17,19H,7-10,12-14H2,1H3,(H,24,25,28)/t15-,19-/m1/s1
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| InChIKey |
RVEJWGYZBXCGGM-DNVCBOLYSA-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