8-Cyclopropylmethyl-6-ethyl-5,7-dioxo-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidin-8-ium

ID: ALA278344

Chembl Id: CHEMBL278344

PubChem CID: 44459176

Max Phase: Preclinical

Molecular Formula: C12H15N2O2S+

Molecular Weight: 251.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1C(=O)N2C=CSC2=[N+](CC2CC2)C1=O

Standard InChI:  InChI=1S/C12H15N2O2S/c1-2-9-10(15)13-5-6-17-12(13)14(11(9)16)7-8-3-4-8/h5-6,8-9H,2-4,7H2,1H3/q+1

Standard InChI Key:  CXZRJALTQGUICC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA278344

   8-(Cyclopropylmethyl)-6-ethyl-[1,3]thiazolo[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: 251.33

Molecular Weight (Monoisotopic): 251.0849

AlogP: 1.38

#Rotatable Bonds: 3

Polar Surface Area: 40.39

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.45

CX Basic pKa: ┄

CX LogP: -1.56

CX LogD: -1.02

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.56

Np Likeness Score: 0.08

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