4-(Quinolin-2-ylmethoxy)benzoic Acid

ID: ALA5202995

Cas Number: 123724-16-3

PubChem CID: 9838552

Product Number: B710360, Order Now?

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(OCc2ccc3ccccc3n2)cc1

Standard InChI:  InChI=1S/C17H13NO3/c19-17(20)13-6-9-15(10-7-13)21-11-14-8-5-12-3-1-2-4-16(12)18-14/h1-10H,11H2,(H,19,20)

Standard InChI Key:  NNJZADJXPQFKOE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   19.5988   -7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5976   -8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3057   -8.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3039   -6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0125   -7.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0133   -8.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7218   -8.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4301   -8.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4253   -7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7162   -6.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1394   -8.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8455   -8.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5548   -8.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5533   -9.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2618   -9.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9689   -9.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9630   -8.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2540   -8.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6787   -9.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6829  -10.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3843   -9.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5202995

   4-(2-Quinolinylmethoxy)benzoicacid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 279.30

Molecular Weight (Monoisotopic): 279.0895

AlogP: 3.51

#Rotatable Bonds: 4

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.38

CX Basic pKa: 3.14

CX LogP: 3.22

CX LogD: 0.51

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.71

References

1. Fiorillo B, Sepe V, Conflitti P, Roselli R, Biagioli M, Marchianò S, De Luca P, Baronissi G, Rapacciuolo P, Cassiano C, Catalanotti B, Zampella A, Limongelli V, Fiorucci S..  (2021)  Structural Basis for Developing Multitarget Compounds Acting on Cysteinyl Leukotriene Receptor 1 and G-Protein-Coupled Bile Acid Receptor 1.,  64  (22.0): [PMID:34767347] [10.1021/acs.jmedchem.1c01078]

Source

Source(1):

• Scientific Literature