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

ID: ALA155813

Chembl Id: CHEMBL155813

PubChem CID: 10400091

Max Phase: Preclinical

Molecular Formula: C11H16N3O2S+

Molecular Weight: 254.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)C(CC(C)C)C(=O)[n+]2ncsc21

Standard InChI:  InChI=1S/C11H16N3O2S/c1-4-13-9(15)8(5-7(2)3)10(16)14-11(13)17-6-12-14/h6-8H,4-5H2,1-3H3/q+1

Standard InChI Key:  KBSGQWASNUYAEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA155813

   8-Ethyl-6-(2-methylpropyl)-[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: 254.33

Molecular Weight (Monoisotopic): 254.0958

AlogP: 1.10

#Rotatable Bonds: 3

Polar Surface Area: 54.15

Molecular Species: ACID

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.50

CX Basic pKa: ┄

CX LogP: -0.96

CX LogD: -1.88

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -0.19

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