5,7-dimethoxy-2-(4-methoxyphenyl)-1-methylquinolin-4(1H)-one

ID: ALA4213949

PubChem CID: 145965135

Max Phase: Preclinical

Molecular Formula: C19H19NO4

Molecular Weight: 325.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2C)cc1

Standard InChI:  InChI=1S/C19H19NO4/c1-20-15(12-5-7-13(22-2)8-6-12)11-17(21)19-16(20)9-14(23-3)10-18(19)24-4/h5-11H,1-4H3

Standard InChI Key:  BIKURVHFCKSMSE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   19.2604   -9.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2592  -10.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9673  -11.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9655   -9.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6741   -9.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6775  -10.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3859  -11.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0955  -10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0922   -9.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3792   -9.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3881  -11.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7973   -9.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5066   -9.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2125   -9.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2105   -8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4965   -8.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7935   -8.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9164   -8.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6259   -8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5526   -9.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9678  -11.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604  -12.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8449   -9.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3747   -8.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
 15 18  1  0
 18 19  1  0
  1 20  1  0
  3 21  1  0
 21 22  1  0
 20 23  1  0
 10 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4213949

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 325.36

Molecular Weight (Monoisotopic): 325.1314

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.75

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: 0.21

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source

Source(1):

• Scientific Literature