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

ID: ALA4875412

PubChem CID: 42033431

Max Phase: Preclinical

Molecular Formula: C18H16N2O2

Molecular Weight: 292.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cc3ccccc3[nH]c2=O)cc1C

Standard InChI:  InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)19-17(21)15-10-13-5-3-4-6-16(13)20-18(15)22/h3-10H,1-2H3,(H,19,21)(H,20,22)

Standard InChI Key:  VZOKELVCBKSMHF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.1496   -5.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8546   -5.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8546   -6.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496   -6.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405   -6.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7314   -6.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -6.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -5.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7314   -5.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405   -5.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -6.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -7.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2727   -6.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   -6.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6868   -6.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959   -6.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959   -7.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6868   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   -7.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1008   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1008   -6.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  2  0
 11 13  1  0
  3 11  1  0
  2 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 18 21  1  0
 17 22  1  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875412

   N-(3,4-dimethylphenyl)-2-oxo-1H-quinoline-3-carboxamide

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: 292.34

Molecular Weight (Monoisotopic): 292.1212

AlogP: 3.40

#Rotatable Bonds: 2

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.70

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.64

References

1. Mesiti F, Gaspar A, Chavarria D, Maruca A, Rocca R, Gil Martins E, Barreiro S, Silva R, Fernandes C, Gul S, Keminer O, Alcaro S, Borges F..  (2021)  Mapping Chromone-3-Phenylcarboxamide Pharmacophore: Quid Est Veritas?,  64  (15.0): [PMID:34269579] [10.1021/acs.jmedchem.1c00510]

Source

Source(1):

• Scientific Literature