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

ID: ALA5271031

Chembl Id: CHEMBL5271031

Max Phase: Preclinical

Molecular Formula: C17H13FN2O2

Molecular Weight: 296.30

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(C(=O)Nc2ccc(F)cc2)cc2ccccc21

Standard InChI:  InChI=1S/C17H13FN2O2/c1-20-15-5-3-2-4-11(15)10-14(17(20)22)16(21)19-13-8-6-12(18)7-9-13/h2-10H,1H3,(H,19,21)

Standard InChI Key:  ZWEIKRQKZQBEQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271031

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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: 296.30

Molecular Weight (Monoisotopic): 296.0961

AlogP: 2.93

#Rotatable Bonds: 2

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.56

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