5-(4-Carbamoylphenyl)pyridine-3-carboxylic Acid

ID: ALA4474546

PubChem CID: 155537215

Max Phase: Preclinical

Molecular Formula: C13H10N2O3

Molecular Weight: 242.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(-c2cncc(C(=O)O)c2)cc1

Standard InChI:  InChI=1S/C13H10N2O3/c14-12(16)9-3-1-8(2-4-9)10-5-11(13(17)18)7-15-6-10/h1-7H,(H2,14,16)(H,17,18)

Standard InChI Key:  GYWRZUBPBRIHMV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   21.3570  -13.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3558  -13.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0639  -14.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7736  -13.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7707  -13.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0621  -12.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6513  -12.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6524  -11.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9454  -11.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2368  -11.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2397  -12.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9472  -13.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5285  -11.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8214  -11.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5272  -10.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4769  -12.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4738  -11.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1861  -13.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474546

   ---

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: 242.23

Molecular Weight (Monoisotopic): 242.0691

AlogP: 1.55

#Rotatable Bonds: 3

Polar Surface Area: 93.28

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.97

CX Basic pKa: 2.61

CX LogP: 0.53

CX LogD: -2.38

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -0.84

References

1. Kwiatkowski J, Liu B, Pang S, Ahmad NHB, Wang G, Poulsen A, Yang H, Poh YR, Tee DHY, Ong E, Retna P, Dinie N, Kwek P, Wee JLK, Manoharan V, Low CB, Seah PG, Pendharkar V, Sangthongpitag K, Joy J, Baburajendran N, Jansson AE, Nacro K, Hill J, Keller TH, Hung AW..  (2020)  Stepwise Evolution of Fragment Hits against MAPK Interacting Kinases 1 and 2.,  63  (2): [PMID:31910010] [10.1021/acs.jmedchem.9b01582]

Source

Source(1):

• Scientific Literature