6,8-Diethyl-5,7-dioxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-8-ium

ID: ALA287372

Chembl Id: CHEMBL287372

PubChem CID: 9991285

Max Phase: Preclinical

Molecular Formula: C9H12N3O2S+

Molecular Weight: 226.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1C(=O)N2N=CSC2=[N+](CC)C1=O

Standard InChI:  InChI=1S/C9H12N3O2S/c1-3-6-7(13)11(4-2)9-12(8(6)14)10-5-15-9/h5-6H,3-4H2,1-2H3/q+1

Standard InChI Key:  KSQLNFRGSBRFHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA287372

   6,8-Diethyl-[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: 226.28

Molecular Weight (Monoisotopic): 226.0645

AlogP: 0.46

#Rotatable Bonds: 2

Polar Surface Area: 52.75

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.13

CX Basic pKa: ┄

CX LogP: -1.86

CX LogD: -1.10

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.51

Np Likeness Score: -0.40

References

1. Rogers ME, Glennon RA, Smith JD, Boots MR, Nanavati N, Maconaughey E, Aub D, Thomas S, Bass RG, Mbagwu G..  (1981)  Mesoionic purinone analogues as inhibitors of cyclic-AMP phosphodiesterase: a comparison of several ring systems.,  24  (11): [PMID:6273558] [10.1021/jm00143a004]

2. 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