2,6,8-Triethyl-5,7-dioxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ylium

ID: ALA160600

Chembl Id: CHEMBL160600

PubChem CID: 44373274

Max Phase: Preclinical

Molecular Formula: C11H16N3O2S+

Molecular Weight: 254.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1n[n+]2c(s1)N(CC)C(=O)C(CC)C2=O

Standard InChI:  InChI=1S/C11H16N3O2S/c1-4-7-9(15)13(6-3)11-14(10(7)16)12-8(5-2)17-11/h7H,4-6H2,1-3H3/q+1

Standard InChI Key:  ZHUFRALWGPTCEF-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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 254.33Molecular Weight (Monoisotopic): 254.0958AlogP: 1.03#Rotatable Bonds: 3
Polar Surface Area: 54.15Molecular Species: ACIDHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 6.32CX Basic pKa: CX LogP: -0.86CX LogD: -1.94
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.60Np Likeness Score: -0.65

References

1. 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