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

ID: ALA158999

Chembl Id: CHEMBL158999

PubChem CID: 44373289

Max Phase: Preclinical

Molecular Formula: C10H14N3O2S+

Molecular Weight: 240.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H14N3O2S/c1-4-7-11-13-9(15)6(3)8(14)12(5-2)10(13)16-7/h6H,4-5H2,1-3H3/q+1

Standard InChI Key:  HOBNNTIJRKQMDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA158999

   2,8-Diethyl-6-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: 240.31

Molecular Weight (Monoisotopic): 240.0801

AlogP: 0.64

#Rotatable Bonds: 2

Polar Surface Area: 54.15

Molecular Species: ACID

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.93

CX Basic pKa: ┄

CX LogP: -1.31

CX LogD: -2.70

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: -0.69

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