8-(3-Chloro-benzyl)-6-methyl-5,7-dioxo-3-phenyl-5,6,7,8-tetrahydro-thiazolo[3,2-a]pyrimidin-4-ylium

ID: ALA347461

Chembl Id: CHEMBL347461

PubChem CID: 44373104

Max Phase: Preclinical

Molecular Formula: C20H16ClN2O2S+

Molecular Weight: 383.88

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1C(=O)N(Cc2cccc(Cl)c2)c2scc(-c3ccccc3)[n+]2C1=O

Standard InChI:  InChI=1S/C20H16ClN2O2S/c1-13-18(24)22(11-14-6-5-9-16(21)10-14)20-23(19(13)25)17(12-26-20)15-7-3-2-4-8-15/h2-10,12-13H,11H2,1H3/q+1

Standard InChI Key:  GREMJGZNJARNRI-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: 383.88Molecular Weight (Monoisotopic): 383.0616AlogP: 4.18#Rotatable Bonds: 3
Polar Surface Area: 41.26Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 7.56CX Basic pKa: CX LogP: 0.71CX LogD: 0.48
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.50Np Likeness Score: -1.04

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