N-[2-(Diethylamino)ethyl]-2-(2,3-dihydro-1-benzofuran-5-yl)-quinoline-4-carboxamide

ID: ALA4518003

Chembl Id: CHEMBL4518003

PubChem CID: 155541245

Max Phase: Preclinical

Molecular Formula: C24H27N3O2

Molecular Weight: 389.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1cc(-c2ccc3c(c2)CCO3)nc2ccccc12

Standard InChI:  InChI=1S/C24H27N3O2/c1-3-27(4-2)13-12-25-24(28)20-16-22(26-21-8-6-5-7-19(20)21)17-9-10-23-18(15-17)11-14-29-23/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,28)

Standard InChI Key:  IBCRDOZNAJAFOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4518003

   ---

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: 389.50

Molecular Weight (Monoisotopic): 389.2103

AlogP: 3.91

#Rotatable Bonds: 7

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: 3.85

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.42

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