8-Cyclopropylmethyl-6-ethyl-5,7-dioxo-3-phenyl-5,6,7,8-tetrahydro-thiazolo[3,2-a]pyrimidin-4-ylium

ID: ALA347035

Chembl Id: CHEMBL347035

PubChem CID: 44372684

Max Phase: Preclinical

Molecular Formula: C18H19N2O2S+

Molecular Weight: 327.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1C(=O)N(CC2CC2)c2scc(-c3ccccc3)[n+]2C1=O

Standard InChI:  InChI=1S/C18H19N2O2S/c1-2-14-16(21)19(10-12-8-9-12)18-20(17(14)22)15(11-23-18)13-6-4-3-5-7-13/h3-7,11-12,14H,2,8-10H2,1H3/q+1

Standard InChI Key:  RZLNMBMFWWRXGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA347035

   8-(Cyclopropylmethyl)-6-ethyl-3-phenyl-[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: 327.43

Molecular Weight (Monoisotopic): 327.1162

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 41.26

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.51

CX Basic pKa: ┄

CX LogP: -0.40

CX LogD: -0.64

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.56

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