7-chloro-6-(dimethylamino)-5,8-quinolinedione

ID: ALA4451512

Cas Number: 59962-99-1

PubChem CID: 255469

Max Phase: Preclinical

Molecular Formula: C11H9ClN2O2

Molecular Weight: 236.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C1=C(Cl)C(=O)c2ncccc2C1=O

Standard InChI:  InChI=1S/C11H9ClN2O2/c1-14(2)9-7(12)11(16)8-6(10(9)15)4-3-5-13-8/h3-5H,1-2H3

Standard InChI Key:  ITWQCYYPIOHYHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   13.3678  -10.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0775  -10.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0747   -9.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3660   -8.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598  -10.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639   -9.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9601   -8.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477   -9.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2436  -10.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519  -10.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9653   -8.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9489  -11.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5426   -8.9361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5334  -10.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282  -10.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5285  -11.3903    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
  8 13  1  0
  9 14  1  0
 14 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4451512

   7-Chloro-6-(dimethylamino)quinoline-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: 236.66

Molecular Weight (Monoisotopic): 236.0353

AlogP: 1.47

#Rotatable Bonds: 1

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.52

CX LogP: 0.71

CX LogD: 0.71

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -0.30

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