4-(3-pyridyl)benzoic acid

ID: ALA4539725

Cas Number: 4385-75-5

PubChem CID: 1515244

Product Number: P589128, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H9NO2

Molecular Weight: 199.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2cccnc2)cc1

Standard InChI:  InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)

Standard InChI Key:  GYUKEVKPDRXPAB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   11.3485   -4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3473   -5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0554   -5.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7650   -5.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7622   -4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0536   -3.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4653   -3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1749   -4.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8805   -3.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8779   -3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1637   -2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609   -3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5835   -2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2933   -3.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5794   -1.8077    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
  5  7  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539725

   4-Pyridin-3-yl-benzoic 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: 199.21

Molecular Weight (Monoisotopic): 199.0633

AlogP: 2.45

#Rotatable Bonds: 2

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: 3.91

CX Basic pKa: 4.82

CX LogP: 1.24

CX LogD: -1.01

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.81

Np Likeness Score: -0.77

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