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

ID: ALA5174405

Chembl Id: CHEMBL5174405

Cas Number: 123226-28-8

PubChem CID: 14650410

Max Phase: Preclinical

Molecular Formula: C17H15NO2

Molecular Weight: 265.31

Names and Identifiers

Canonical SMILES:  OCc1cccc(OCc2ccc3ccccc3n2)c1

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

Standard InChI Key:  FARMNDXIOAHJMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174405

   Benzenemethanol, 3-(2-quinolinylmethoxy)-

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: -0.63

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