2,6-dichloropyridine-3-carboxylic acid

ID: ALA5091458

Cas Number: 38496-18-3

PubChem CID: 854047

Product Number: D471008, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H3Cl2NO2

Molecular Weight: 192.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(Cl)nc1Cl

Standard InChI:  InChI=1S/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)

Standard InChI Key:  AJPKQSSFYHPYMH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.3559    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.2396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    1.2387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  2  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5091458

   2,6-Dichloropyridine-3-carboxylic acid

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: 192.00

Molecular Weight (Monoisotopic): 190.9541

AlogP: 2.09

#Rotatable Bonds: 1

Polar Surface Area: 50.19

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.62

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: -1.27

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.69

Np Likeness Score: -0.94

References

1. Tang J, Dong B, Liu M, Liu S, Niu X, Gaughan C, Asthana A, Zhou H, Xu Z, Zhang G, Silverman RH, Huang H..  (2022)  Identification of Small Molecule Inhibitors of RNase L by Fragment-Based Drug Discovery.,  65  (2.0): [PMID:34841869] [10.1021/acs.jmedchem.1c01156]

Source

Source(1):

• Scientific Literature