ID: ALA5220883

Max Phase: Preclinical

Molecular Formula: C19H17ClN4O

Molecular Weight: 316.36

Representations

Canonical SMILES:  CCc1nc(-c2cnc3ccc(-c4ccc(N)cc4)cc3c2)no1.Cl

Standard InChI:  InChI=1S/C19H16N4O.ClH/c1-2-18-22-19(23-24-18)15-10-14-9-13(5-8-17(14)21-11-15)12-3-6-16(20)7-4-12;/h3-11H,2,20H2,1H3;1H

Standard InChI Key:  MQJZEGOIKYGQFE-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: 316.36

Molecular Weight (Monoisotopic): 316.1324

AlogP: 4.10

#Rotatable Bonds: 3

Polar Surface Area: 77.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.19

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.49

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