N-[2-(Diethylamino)ethyl]-2-[(E)-2-phenylethenyl]quinoline-4-carboxamide

ID: ALA4458133

Chembl Id: CHEMBL4458133

PubChem CID: 155527156

Max Phase: Preclinical

Molecular Formula: C24H27N3O

Molecular Weight: 373.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1cc(/C=C/c2ccccc2)nc2ccccc12

Standard InChI:  InChI=1S/C24H27N3O/c1-3-27(4-2)17-16-25-24(28)22-18-20(15-14-19-10-6-5-7-11-19)26-23-13-9-8-12-21(22)23/h5-15,18H,3-4,16-17H2,1-2H3,(H,25,28)/b15-14+

Standard InChI Key:  WMUOUCRMEAECPQ-CCEZHUSRSA-N

Alternative Forms

1. Parent:

   

   ALA4458133

   ---

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: 373.50

Molecular Weight (Monoisotopic): 373.2154

AlogP: 4.48

#Rotatable Bonds: 8

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 4.51

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.18

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