2-phenyl-3-amino-thiazolo[3,2-a]pyridin-4-ium. bromide

ID: ALA541923

PubChem CID: 45266213

Max Phase: Preclinical

Molecular Formula: C13H11BrN2S

Molecular Weight: 226.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.[NH-]c1c(-c2ccccc2)sc2cccc[n+]12

Standard InChI:  InChI=1S/C13H10N2S.BrH/c14-13-12(10-6-2-1-3-7-10)16-11-8-4-5-9-15(11)13;/h1-9,14H;1H

Standard InChI Key:  UABQRKLACKFVFH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.3625   -8.2875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -5.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   -5.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -6.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250   -7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -8.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -8.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  2  0
  5  6  1  0
  6  2  2  0
  7  3  1  0
  8  4  1  0
  9  2  1  0
 10  6  1  0
 11  8  1  0
 12  8  2  0
 13  9  2  0
 14 13  1  0
 15 12  1  0
 16 11  2  0
 17 16  1  0
  4  5  1  0
 10 14  2  0
 17 15  2  0
M  CHG  2   2   1   7  -1
M  END

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: 226.30

Molecular Weight (Monoisotopic): 226.0565

AlogP: 3.84

#Rotatable Bonds: 1

Polar Surface Area: 27.90

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.24

CX LogD: 0.24

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: -0.45

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