6-sec-Butyl-8-ethyl-5,7-dioxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ylium

ID: ALA160986

Chembl Id: CHEMBL160986

PubChem CID: 44373135

Max Phase: Preclinical

Molecular Formula: C11H16N3O2S+

Molecular Weight: 254.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)C1C(=O)N(CC)c2scn[n+]2C1=O

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

Standard InChI Key:  ZBGFGHHAZLIHIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA160986

   6-Butan-2-yl-8-ethyl-[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: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.73

CX Basic pKa: ┄

CX LogP: -0.96

CX LogD: -1.69

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: -0.14

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