N-(4-methoxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

ID: ALA5280290

Chembl Id: CHEMBL5280290

Max Phase: Preclinical

Molecular Formula: C18H16N2O3

Molecular Weight: 308.34

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1

Standard InChI:  InChI=1S/C18H16N2O3/c1-20-16-6-4-3-5-12(16)11-15(18(20)22)17(21)19-13-7-9-14(23-2)10-8-13/h3-11H,1-2H3,(H,19,21)

Standard InChI Key:  VOVITHMCNDEBJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280290

   ---

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: 308.34

Molecular Weight (Monoisotopic): 308.1161

AlogP: 2.80

#Rotatable Bonds: 3

Polar Surface Area: 60.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.17

References

1. Sabnis RW..  (2023)  Novel Aryl Hydrocarbon Receptor Agonists for Treating Psoriasis.,  14  (6): [PMID:37312860] [10.1021/acsmedchemlett.3c00177]

Source

Source(1):

• Scientific Literature