6-(4-Chloro-benzyl)-8-ethyl-5,7-dioxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ylium

ID: ALA345196

Chembl Id: CHEMBL345196

PubChem CID: 44373265

Max Phase: Preclinical

Molecular Formula: C14H13ClN3O2S+

Molecular Weight: 322.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)C(Cc2ccc(Cl)cc2)C(=O)[n+]2ncsc21

Standard InChI:  InChI=1S/C14H13ClN3O2S/c1-2-17-12(19)11(7-9-3-5-10(15)6-4-9)13(20)18-14(17)21-8-16-18/h3-6,8,11H,2,7H2,1H3/q+1

Standard InChI Key:  VIHCNYAKSWGBOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA345196

   6-[(4-Chlorophenyl)methyl]-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: 322.80

Molecular Weight (Monoisotopic): 322.0412

AlogP: 1.95

#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: 8.62

CX Basic pKa: ┄

CX LogP: 0.05

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -0.59

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