N-(5,8-dioxoquinolin-7-yl)acetamide

ID: ALA4449320

PubChem CID: 255471

Max Phase: Preclinical

Molecular Formula: C11H8N2O3

Molecular Weight: 216.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC1=CC(=O)c2cccnc2C1=O

Standard InChI:  InChI=1S/C11H8N2O3/c1-6(14)13-8-5-9(15)7-3-2-4-12-10(7)11(8)16/h2-5H,1H3,(H,13,14)

Standard InChI Key:  BKHJEZPLHJQTQS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   19.9507  -10.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6604   -9.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6576   -9.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9490   -8.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2427   -9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2468   -9.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5430   -8.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8306   -9.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8265   -9.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5348  -10.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5483   -7.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5318  -11.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163  -10.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4111   -9.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7009  -10.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4160   -9.1285    0.0000 O   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
 14 15  1  0
 14 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4449320

   7-Acetamidoquinoline-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: 216.20

Molecular Weight (Monoisotopic): 216.0535

AlogP: 0.48

#Rotatable Bonds: 1

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.75

CX Basic pKa: 1.50

CX LogP: -0.67

CX LogD: -0.67

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: 0.27

References

1.  (2013)  Chemical agents for the prevention of inhibition or tumor metastasis, 

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
• Patent Bioactivity Data