ID: ALA5219775

Max Phase: Preclinical

Molecular Formula: C22H18F3N3O

Molecular Weight: 397.40

Representations

Canonical SMILES:  CC(C)(C)c1ccc(-c2ccc3ncc(-c4noc(C(F)(F)F)n4)cc3c2)cc1

Standard InChI:  InChI=1S/C22H18F3N3O/c1-21(2,3)17-7-4-13(5-8-17)14-6-9-18-15(10-14)11-16(12-26-18)19-27-20(29-28-19)22(23,24)25/h4-12H,1-3H3

Standard InChI Key:  DNNHDBHFNNPAEA-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: 397.40

Molecular Weight (Monoisotopic): 397.1402

AlogP: 6.27

#Rotatable Bonds: 2

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: 3.03

CX LogP: 6.82

CX LogD: 6.82

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.33

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