6,7-dimethoxy-5,8-quinolinedione

ID: ALA4437249

Cas Number: 59962-97-9

PubChem CID: 253696

Max Phase: Preclinical

Molecular Formula: C11H9NO4

Molecular Weight: 219.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1=C(OC)C(=O)c2ncccc2C1=O

Standard InChI:  InChI=1S/C11H9NO4/c1-15-10-8(13)6-4-3-5-12-7(6)9(14)11(10)16-2/h3-5H,1-2H3

Standard InChI Key:  HYTGTIAWYOOCLA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   13.3389   -5.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0486   -5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0458   -4.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6309   -5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350   -4.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312   -3.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2147   -5.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9230   -5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364   -3.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9200   -6.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045   -5.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993   -5.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137   -3.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8034   -4.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  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
 10 12  2  0
  9 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4437249

   6,7-Dimethoxyquinoline-5,8-dione

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: 219.20

Molecular Weight (Monoisotopic): 219.0532

AlogP: 0.96

#Rotatable Bonds: 2

Polar Surface Area: 65.49

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.99

CX LogP: -0.15

CX LogD: -0.15

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: 0.60

References

1. Alfadhli A, Mack A, Harper L, Berk S, Ritchie C, Barklis E..  (2016)  Analysis of quinolinequinone reactivity, cytotoxicity, and anti-HIV-1 properties.,  24  (21): [PMID:27663546] [10.1016/j.bmc.2016.09.028]

Source

Source(1):

• Scientific Literature