N-[2-(Diethylamino)ethyl]-2-(propan-2-yloxy)quinoline-4-carboxamide

ID: ALA4453914

Chembl Id: CHEMBL4453914

PubChem CID: 85955017

Max Phase: Preclinical

Molecular Formula: C19H27N3O2

Molecular Weight: 329.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1cc(OC(C)C)nc2ccccc12

Standard InChI:  InChI=1S/C19H27N3O2/c1-5-22(6-2)12-11-20-19(23)16-13-18(24-14(3)4)21-17-10-8-7-9-15(16)17/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,20,23)

Standard InChI Key:  IUMHJVHGGOOMFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453914

   N-[2-(diethylamino)ethyl]-2-propan-2-yloxyquinoline-4-carboxamide

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: 329.44

Molecular Weight (Monoisotopic): 329.2103

AlogP: 3.09

#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: 3.15

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -1.60

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