N-[2-(Diethylamino)ethyl]-2-(3-methoxyphenyl)quinoline-4-carboxamide

ID: ALA4462075

Chembl Id: CHEMBL4462075

PubChem CID: 155528848

Max Phase: Preclinical

Molecular Formula: C23H27N3O2

Molecular Weight: 377.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12

Standard InChI:  InChI=1S/C23H27N3O2/c1-4-26(5-2)14-13-24-23(27)20-16-22(17-9-8-10-18(15-17)28-3)25-21-12-7-6-11-19(20)21/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,24,27)

Standard InChI Key:  FEXYPYPMRVVJMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462075

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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: 377.49

Molecular Weight (Monoisotopic): 377.2103

AlogP: 3.98

#Rotatable Bonds: 8

Polar Surface Area: 54.46

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 3.81

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.52

References

1. Musharrafieh R, Zhang J, Tuohy P, Kitamura N, Bellampalli SS, Hu Y, Khanna R, Wang J..  (2019)  Discovery of Quinoline Analogues as Potent Antivirals against Enterovirus D68 (EV-D68).,  62  (8): [PMID:30912944] [10.1021/acs.jmedchem.9b00115]

2. Kaur R, Kumar K..  (2021)  Synthetic and medicinal perspective of quinolines as antiviral agents.,  215  [PMID:33609889] [10.1016/j.ejmech.2021.113220]

Source

Source(1):

• Scientific Literature