Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

6-Benzyl-8-ethyl-5,7-dioxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium

ID: ALA284323

Chembl Id: CHEMBL284323

PubChem CID: 44459386

Max Phase: Preclinical

Molecular Formula: C14H14N3O2S+

Molecular Weight: 288.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[N+]1=C2SC=NN2C(=O)C(Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C14H14N3O2S/c1-2-16-12(18)11(8-10-6-4-3-5-7-10)13(19)17-14(16)20-9-15-17/h3-7,9,11H,2,8H2,1H3/q+1

Standard InChI Key:  WOFIDNIYKZDVTK-UHFFFAOYSA-N

Associated Targets(non-human)

PDE1B Heart phosphodiesterase (70 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 288.35Molecular Weight (Monoisotopic): 288.0801AlogP: 1.29#Rotatable Bonds: 3
Polar Surface Area: 52.75Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 10.83CX Basic pKa: CX LogP: -0.73CX LogD: -0.73
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.62Np Likeness Score: -0.34

References

1. Rogers ME, Glennon RA, Smith JD, Boots MR, Nanavati N, Maconaughey E, Aub D, Thomas S, Bass RG, Mbagwu G..  (1981)  Mesoionic purinone analogues as inhibitors of cyclic-AMP phosphodiesterase: a comparison of several ring systems.,  24  (11): [PMID:6273558] [10.1021/jm00143a004]
2. Glennon RA, Rogers ME, Smith JD, El-Said MK, Egle JL..  (1981)  Mesoionic xanthine analogues: phosphodiesterase inhibitory and hypotensive activity.,  24  (6): [PMID:6265635] [10.1021/jm00138a002]

Source