8-Ethyl-6-(4-methoxy-benzyl)-5,7-dioxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ylium

ID: ALA157698

Chembl Id: CHEMBL157698

PubChem CID: 44373266

Max Phase: Preclinical

Molecular Formula: C15H16N3O3S+

Molecular Weight: 318.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)C(Cc2ccc(OC)cc2)C(=O)[n+]2ncsc21

Standard InChI:  InChI=1S/C15H16N3O3S/c1-3-17-13(19)12(14(20)18-15(17)22-9-16-18)8-10-4-6-11(21-2)7-5-10/h4-7,9,12H,3,8H2,1-2H3/q+1

Standard InChI Key:  GBPCYESNXOCIMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA157698

   8-Ethyl-6-[(4-methoxyphenyl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-5,7-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 318.38

Molecular Weight (Monoisotopic): 318.0907

AlogP: 1.30

#Rotatable Bonds: 4

Polar Surface Area: 63.38

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.69

CX Basic pKa: ┄

CX LogP: -0.71

CX LogD: -0.73

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -0.32

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

Source(1):

• Scientific Literature