(4-(Quinolin-2-ylmethoxy)phenyl)methanol

ID: ALA5181326

PubChem CID: 28775506

Max Phase: Preclinical

Molecular Formula: C17H15NO2

Molecular Weight: 265.31

Names and Identifiers

Canonical SMILES:  OCc1ccc(OCc2ccc3ccccc3n2)cc1

Standard InChI:  InChI=1S/C17H15NO2/c19-11-13-5-9-16(10-6-13)20-12-15-8-7-14-3-1-2-4-17(14)18-15/h1-10,19H,11-12H2

Standard InChI Key:  KWMYNNIXCXDPLN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   10.1268   -7.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1257   -8.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8337   -8.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8319   -7.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405   -7.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5413   -8.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2498   -8.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9581   -8.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9534   -7.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2442   -7.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674   -8.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3735   -8.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0828   -8.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813   -9.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7898   -9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4969   -9.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910   -8.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7820   -8.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2067   -9.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2110  -10.6978    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  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5181326

   4-(Quinolin-2-ylmethoxy)benzyl alcohol

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: 265.31

Molecular Weight (Monoisotopic): 265.1103

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 42.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.17

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.53

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