N-(7-chloro-5,8-dioxoquinolin-6-yl)acetamide

ID: ALA4516891

Cas Number: 58372-39-7

PubChem CID: 256912

Max Phase: Preclinical

Molecular Formula: C11H7ClN2O3

Molecular Weight: 250.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC1=C(Cl)C(=O)c2ncccc2C1=O

Standard InChI:  InChI=1S/C11H7ClN2O3/c1-5(15)14-9-7(12)11(17)8-6(10(9)16)3-2-4-13-8/h2-4H,1H3,(H,14,15)

Standard InChI Key:  CJZWOIOOUCIALF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   14.3133   -8.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6205   -9.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2844   -7.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0350   -9.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8062   -7.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5280   -7.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5569   -8.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8641   -8.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1424   -8.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4496   -8.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7278   -8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6989   -7.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3917   -7.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1134   -7.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3628   -6.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4785   -9.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9772   -7.3886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  5 14  1  0
  9 14  2  0
 13 15  2  0
 10 16  2  0
 12 17  1  0
  4 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516891

   Acetamide,8-dihydro-5,8-dioxo-6-quinolinyl)-

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: 250.64

Molecular Weight (Monoisotopic): 250.0145

AlogP: 1.05

#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: 12.47

CX Basic pKa: 1.27

CX LogP: -0.29

CX LogD: -0.29

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -0.36

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