Structure

InChI Key VWUPWEAFIOQCGF-UHFFFAOYSA-N
Smile CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChI
InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15N3O4
Molecular Weight 301.3
AlogP 1.62
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Phosphodiesterase 3A inhibitor FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
26.12
Cardiac disorders
20.14
Vascular disorders
11.84
Injury, poisoning and procedural complications
6.8
Investigations
5.85
Blood and lymphatic system disorders
5.17
Respiratory, thoracic and mediastinal disorders
4.08
Renal and urinary disorders
3.4
Metabolism and nutrition disorders
2.45
Pregnancy, puerperium and perinatal conditions
2.45
Nervous system disorders
2.31

Cross References

Resources Reference
ChEBI 34850
ChEMBL CHEMBL1200977
EPA CompTox DTXSID40881375
FDA SRS 9K8XR81MO8
Guide to Pharmacology 5225
KEGG C13595
PDB MIL
PubChem 172293
SureChEMBL SCHEMBL36948
ZINC ZINC09224016