6,8-Diethyl-3-methyl-5,7-dioxo-5,6,7,8-tetrahydro-thiazolo[3,2-a]pyrimidin-4-ylium

ID: ALA160634

Chembl Id: CHEMBL160634

PubChem CID: 44372682

Max Phase: Preclinical

Molecular Formula: C11H15N2O2S+

Molecular Weight: 239.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1C(=O)N(CC)c2scc(C)[n+]2C1=O

Standard InChI:  InChI=1S/C11H15N2O2S/c1-4-8-9(14)12(5-2)11-13(10(8)15)7(3)6-16-11/h6,8H,4-5H2,1-3H3/q+1

Standard InChI Key:  FBHSOYHOGZMYOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA160634

   6,8-Diethyl-3-methyl-[1,3]thiazolo[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: 239.32

Molecular Weight (Monoisotopic): 239.0849

AlogP: 1.38

#Rotatable Bonds: 2

Polar Surface Area: 41.26

Molecular Species: ACID

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.44

CX Basic pKa: ┄

CX LogP: -2.72

CX LogD: -3.70

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -0.51

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