N-(5-fluoropyridin-2-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

ID: ALA5275365

Chembl Id: CHEMBL5275365

Max Phase: Preclinical

Molecular Formula: C16H12FN3O2

Molecular Weight: 297.29

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(C(=O)Nc2ccc(F)cn2)cc2ccccc21

Standard InChI:  InChI=1S/C16H12FN3O2/c1-20-13-5-3-2-4-10(13)8-12(16(20)22)15(21)19-14-7-6-11(17)9-18-14/h2-9H,1H3,(H,18,19,21)

Standard InChI Key:  USMHHRBHRVVHFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275365

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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: 297.29

Molecular Weight (Monoisotopic): 297.0914

AlogP: 2.32

#Rotatable Bonds: 2

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.84

CX Basic pKa: 1.37

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -1.66

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