N-(2-(pyrrolidin-1-yl)ethyl)-2-(thiophen-2-yloxy)quinoline-4-carboxamide

ID: ALA5284953

Chembl Id: CHEMBL5284953

Max Phase: Preclinical

Molecular Formula: C20H21N3O2S

Molecular Weight: 367.47

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCCC1)c1cc(Oc2cccs2)nc2ccccc12

Standard InChI:  InChI=1S/C20H21N3O2S/c24-20(21-9-12-23-10-3-4-11-23)16-14-18(25-19-8-5-13-26-19)22-17-7-2-1-6-15(16)17/h1-2,5-8,13-14H,3-4,9-12H2,(H,21,24)

Standard InChI Key:  ADEZHHVFYSLMBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284953

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 367.47

Molecular Weight (Monoisotopic): 367.1354

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 3.67

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -1.68

References

1. 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