Synonyms
Status
Molecule Category UNKNOWN
UNII J9J6NK6W4U
EPA CompTox DTXSID90172346

Structure

InChI Key ULGNGSQNNMKROG-WOJBJXKFSA-N
Smiles O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CC1)[C@@H]1CCCC[C@H]1O
InChI
InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)/t19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29N3O4
Molecular Weight 399.49
AlogP 2.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 94.66
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Bioactivity

Mechanism of Action Action Reference
Phosphodiesterase 3 inhibitor INHIBITOR Other
Protein: Phosphodiesterase 3

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

Organism : Homo sapiens

Q13370 ENSG00000152270
Protein: Phosphodiesterase 3

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

Organism : Homo sapiens

Q14432 ENSG00000172572
Assay Description Organism Bioactivity Reference
In vivo anti-thrombotic activity was evaluated by the inhibition of pulmonary thromboembolism model in mice at a dose of 10 mg/kg (p.o.) Mus musculus 88.0 %
In vivo anti-thrombotic activity was evaluated by the inhibition of pulmonary thromboembolism model in mice at a dose of 30 mg/kg (p.o.) Mus musculus 100.0 % In vivo anti-thrombotic activity was evaluated by the inhibition of pulmonary thromboembolism model in mice at a dose of 30 mg/kg (p.o.) Mus musculus 100.0 %
In vivo anti-hyperplastic activity was evaluated by the inhibition of balloon injury model in rats at a dose of 10 mg/kg (p.o.) Rattus norvegicus 26.0 %
In vivo anti-hyperplastic activity was evaluated by the inhibition of balloon injury model in rats at a dose of 30 mg/kg (p.o.) Rattus norvegicus 24.0 % In vivo anti-hyperplastic activity was evaluated by the inhibition of balloon injury model in rats at a dose of 30 mg/kg (p.o.) Rattus norvegicus 29.0 %

Cross References

Resources Reference
ChEMBL CHEMBL284838
DrugBank DB12685
FDA SRS J9J6NK6W4U
PubChem 9908900
SureChEMBL SCHEMBL5383733