2-pyridin-4-yl[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olate

ID: ALA442160

PubChem CID: 44291678

Max Phase: Preclinical

Molecular Formula: C12H8N2OS

Molecular Weight: 228.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [O-]c1c(-c2ccncc2)sc2cccc[n+]12

Standard InChI:  InChI=1S/C12H8N2OS/c15-12-11(9-4-6-13-7-5-9)16-10-3-1-2-8-14(10)12/h1-8H

Standard InChI Key:  VOTNYVRLFSNDLN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.4417   -5.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -5.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -5.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750   -5.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -6.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -6.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -8.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -7.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -7.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792   -6.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  5  1  0
  5  1  2  0
  6  2  1  0
  7  3  1  0
  8 12  1  0
  9  1  1  0
 10  5  1  0
 11 13  1  0
 12 14  2  0
 13  7  2  0
 14  7  1  0
 15  9  2  0
 16 15  1  0
  4  3  1  0
 16 10  2  0
  8 11  2  0
M  CHG  2   1   1   6  -1
M  END

Alternative Forms

1. Parent:

   

   ALA442160

   2-Pyridin-4-yl-[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olate

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: 228.28

Molecular Weight (Monoisotopic): 228.0357

AlogP: 1.62

#Rotatable Bonds: 1

Polar Surface Area: 40.05

Molecular Species: ACID

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.61

CX Basic pKa: 3.83

CX LogP: 1.74

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -0.80

References

1. Walker KA, Sjogren EB, Matthews TR..  (1985)  Antitrichomonal activity of mesoionic thiazolo[3,2-a]pyridines.,  28  (11): [PMID:4067993] [10.1021/jm00149a023]

Source

Source(1):

• Scientific Literature