2-(4-(4-(Diethylamino)phenoxy)-3-fluorophenyl)-5-fluoro-3-methylquinolin-4(1H)-one

ID: ALA4454780

Chembl Id: CHEMBL4454780

PubChem CID: 146679990

Max Phase: Preclinical

Molecular Formula: C26H24F2N2O2

Molecular Weight: 434.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(Oc2ccc(-c3[nH]c4cccc(F)c4c(=O)c3C)cc2F)cc1

Standard InChI:  InChI=1S/C26H24F2N2O2/c1-4-30(5-2)18-10-12-19(13-11-18)32-23-14-9-17(15-21(23)28)25-16(3)26(31)24-20(27)7-6-8-22(24)29-25/h6-15H,4-5H2,1-3H3,(H,29,31)

Standard InChI Key:  LKIAZDKZPNFTIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454780

   ---

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: 434.49

Molecular Weight (Monoisotopic): 434.1806

AlogP: 6.42

#Rotatable Bonds: 6

Polar Surface Area: 45.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 6.25

CX LogD: 6.24

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.84

References

1. Yang Y, Cao L, Gao H, Wu Y, Wang Y, Fang F, Lan T, Lou Z, Rao Y..  (2019)  Discovery, Optimization, and Target Identification of Novel Potent Broad-Spectrum Antiviral Inhibitors.,  62  (8): [PMID:30938999] [10.1021/acs.jmedchem.9b00091]

2. Saul S,Pu SY,Zuercher WJ,Einav S,Asquith CRM.  (2020)  Potent antiviral activity of novel multi-substituted 4-anilinoquin(az)olines.,  30  (16): [PMID:32631507] [10.1016/j.bmcl.2020.127284]

3. Saul S, Huang PT, Einav S, Asquith CRM..  (2021)  Identification and evaluation of 4-anilinoquin(az)olines as potent inhibitors of both dengue virus (DENV) and Venezuelan equine encephalitis virus (VEEV).,  52  [PMID:34624490] [10.1016/j.bmcl.2021.128407]

4. Su J, Zhai Q, Wei D..  (2022)  Recent advancement in small molecules as HCV inhibitors.,  60  [PMID:35278819] [10.1016/j.bmc.2022.116699]

Source

Source(1):

• Scientific Literature