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

ID: ALA4436083

Chembl Id: CHEMBL4436083

PubChem CID: 155511608

Max Phase: Preclinical

Molecular Formula: C20H23N3OS

Molecular Weight: 353.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1cc(-c2ccsc2)nc2ccccc12

Standard InChI:  InChI=1S/C20H23N3OS/c1-3-23(4-2)11-10-21-20(24)17-13-19(15-9-12-25-14-15)22-18-8-6-5-7-16(17)18/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,21,24)

Standard InChI Key:  BGEDCPJGCKIXJT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436083

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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: 353.49

Molecular Weight (Monoisotopic): 353.1562

AlogP: 4.03

#Rotatable Bonds: 7

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 3.75

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -2.22

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