SID120236

ID: ALA1976886

Cas Number: 59962-96-8

PubChem CID: 255470

Max Phase: Preclinical

Molecular Formula: C10H6ClNO3

Molecular Weight: 223.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H6ClNO3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,1H3

Standard InChI Key:  YAHHUAWLRNXMJC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.8412   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  9  1  0
  2 15  1  0
  3  8  2  0
  4 10  2  0
  5  7  1  0
  5 14  2  0
  6  7  2  0
  6  8  1  0
  6 12  1  0
  7 10  1  0
  8  9  1  0
  9 11  2  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1976886

   7-Chloro-6-methoxyquinoline-5,8-dione

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: 223.62

Molecular Weight (Monoisotopic): 223.0036

AlogP: 1.56

#Rotatable Bonds: 1

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.17

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.73

Np Likeness Score: 0.40

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays