Synonyms
Status
Molecule Category Free-form
ATC R03DC04
UNII M0TTH61XC5
EPA CompTox DTXSID7049007

Structure

InChI Key ZJVFLBOZORBYFE-UHFFFAOYSA-N
Smiles CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChI
InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O
Molecular Weight 230.31
AlogP 3.3
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 34.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
Phosphodiesterase 10A inhibitor INHIBITOR PubMed PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 64.5
Homo sapiens
- 54-239 - - 6.03

Target Conservation

Protein: Phosphodiesterase 5A

Description: cGMP-specific 3',5'-cyclic phosphodiesterase

Organism : Homo sapiens

O76074 ENSG00000138735
Protein: Phosphodiesterase 4

Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4A

Organism : Homo sapiens

P27815 ENSG00000065989
Protein: Phosphodiesterase 4

Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4B

Organism : Homo sapiens

Q07343 ENSG00000184588
Protein: Phosphodiesterase 4

Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4C

Organism : Homo sapiens

Q08493 ENSG00000105650
Protein: Phosphodiesterase 4

Description: cAMP-specific 3',5'-cyclic phosphodiesterase 4D

Organism : Homo sapiens

Q08499 ENSG00000113448
Protein: Phosphodiesterase 3A

Description: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A

Organism : Homo sapiens

Q14432 ENSG00000172572
Protein: Phosphodiesterase 10A

Description: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A

Organism : Homo sapiens

Q9Y233 ENSG00000112541

Cross References

Resources Reference
ChEBI 31684
ChEMBL CHEMBL19449
DrugBank DB05266
DrugCentral 1406
FDA SRS M0TTH61XC5
Human Metabolome Database HMDB0015614
Guide to Pharmacology 7399
PDB AVL
PharmGKB PA165958351
PubChem 3671
SureChEMBL SCHEMBL30390
ZINC ZINC000000004234