Methyl-3-hydroxy-5-(quinolin-2-ylmethoxy)benzoate

ID: ALA5193617

Chembl Id: CHEMBL5193617

PubChem CID: 168285360

Max Phase: Preclinical

Molecular Formula: C18H15NO4

Molecular Weight: 309.32

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(O)cc(OCc2ccc3ccccc3n2)c1

Standard InChI:  InChI=1S/C18H15NO4/c1-22-18(21)13-8-15(20)10-16(9-13)23-11-14-7-6-12-4-2-3-5-17(12)19-14/h2-10,20H,11H2,1H3

Standard InChI Key:  SOVSKPXDTFLBRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193617

   ---

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: 309.32

Molecular Weight (Monoisotopic): 309.1001

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 68.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.09

CX Basic pKa: 3.17

CX LogP: 3.48

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -0.38

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