Structure

InChI Key BZTIJCSHNVZMES-UHFFFAOYSA-N
Smile O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1
InChI
InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17N5O2
Molecular Weight 311.35
AlogP 1.46
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 85.69
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 9 Phosphodiesterase 9A
- 52 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Alzheimer Disease 2 D000544 ClinicalTrials
Mental Disorders 2 D001523 ClinicalTrials
Schizophrenia 2 D012559 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4206492
DrugBank DB16274
FDA SRS O9OC34WOAY
PubChem 135908617
SureChEMBL SCHEMBL7885817