(6-chlorothiazolo[5,4-b]pyridin-2-yl)methanol

ID: ALA5093170

PubChem CID: 166631546

Max Phase: Preclinical

Molecular Formula: C7H5ClN2OS

Molecular Weight: 200.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCc1nc2cc(Cl)cnc2s1

Standard InChI:  InChI=1S/C7H5ClN2OS/c8-4-1-5-7(9-2-4)12-6(3-11)10-5/h1-2,11H,3H2

Standard InChI Key:  NFXOSZORXDSUPK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   13.7148  -10.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234   -9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6388  -10.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6388   -9.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289   -9.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231   -9.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231  -10.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289  -10.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188  -10.7102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8976  -10.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188   -9.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -9.2326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  2  0
  9 10  1  0
 10 11  2  0
  3  9  1  0
  4 11  1  0
  1 10  1  0
  6 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5093170

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 200.65

Molecular Weight (Monoisotopic): 199.9811

AlogP: 1.84

#Rotatable Bonds: 1

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.39

CX Basic pKa: ┄

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.76

Np Likeness Score: -1.61

References

1. Huecas S, Araújo-Bazán L, Ruiz FM, Ruiz-Ávila LB, Martínez RF, Escobar-Peña A, Artola M, Vázquez-Villa H, Martín-Fontecha M, Fernández-Tornero C, López-Rodríguez ML, Andreu JM..  (2021)  Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.,  64  (9.0): [PMID:33908781] [10.1021/acs.jmedchem.0c02207]

Source

Source(1):

• Scientific Literature