ID: ALA5219609

Max Phase: Preclinical

Molecular Formula: C21H19N3O

Molecular Weight: 329.40

Representations

Canonical SMILES:  CCCc1ccc(-c2ccc3ncc(-c4noc(C)n4)cc3c2)cc1

Standard InChI:  InChI=1S/C21H19N3O/c1-3-4-15-5-7-16(8-6-15)17-9-10-20-18(11-17)12-19(13-22-20)21-23-14(2)25-24-21/h5-13H,3-4H2,1-2H3

Standard InChI Key:  WQLQAOYHXKPYJM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 329.40

Molecular Weight (Monoisotopic): 329.1528

AlogP: 5.21

#Rotatable Bonds: 4

Polar Surface Area: 51.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.04

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.27

References

1. Li X, Li Y, Fan S, Cao R, Li X, He X, Li W, Xu L, Cheng T, Li H, Zhong W..  (2022)  Discovery and Optimization of Quinoline Analogues as Novel Potent Antivirals against Enterovirus D68.,  65  (21.0): [PMID:36254462] [10.1021/acs.jmedchem.2c01311]

Source

Source(1):

• Scientific Literature