2,4-dimethylacridone

ID: ALA4091769

PubChem CID: 13113660

Max Phase: Preclinical

Molecular Formula: C15H13NO

Molecular Weight: 223.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2[nH]c3ccccc3c(=O)c2c1

Standard InChI:  InChI=1S/C15H13NO/c1-9-7-10(2)14-12(8-9)15(17)11-5-3-4-6-13(11)16-14/h3-8H,1-2H3,(H,16,17)

Standard InChI Key:  OEIQEJTVRHPXPM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.6881   -3.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960   -3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023   -2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -0.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5063   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0
  9  1  1  0
  1  4  1  0
  3  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  2  0
  5 16  1  0
  7 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4091769

   2,4-dimethyl-10H-acridin-9-one

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: 223.28

Molecular Weight (Monoisotopic): 223.0997

AlogP: 3.30

#Rotatable Bonds: ┄

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: -0.35

References

1. Murahari M, Kharkar PS, Lonikar N, Mayur YC..  (2017)  Design, synthesis, biological evaluation, molecular docking and QSAR studies of 2,4-dimethylacridones as anticancer agents.,  130  [PMID:28246041] [10.1016/j.ejmech.2017.02.022]

Source

Source(1):

• Scientific Literature