6-(ethylamino)quinoline-5,8-dione

ID: ALA4740853

PubChem CID: 324770

Max Phase: Preclinical

Molecular Formula: C11H10N2O2

Molecular Weight: 202.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC1=CC(=O)c2ncccc2C1=O

Standard InChI:  InChI=1S/C11H10N2O2/c1-2-12-8-6-9(14)10-7(11(8)15)4-3-5-13-10/h3-6,12H,2H2,1H3

Standard InChI Key:  VWEKWMGFJIZVNQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   10.8056   -9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5224   -8.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5195   -8.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8038   -7.7164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904   -8.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -8.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3875   -7.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6718   -8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6677   -8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792   -9.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763  -10.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3927   -6.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504   -9.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380   -8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -9.3499    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
 10 11  2  0
  7 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740853

   6-(Ethylamino)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: 202.21

Molecular Weight (Monoisotopic): 202.0742

AlogP: 0.95

#Rotatable Bonds: 2

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.11

CX LogP: 0.30

CX LogD: 0.30

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: 0.60

References

1. Hu Y,Wang L,Han X,Zhou Y,Zhang T,Wang L,Hong T,Zhang W,Guo XX,Sun J,Qi Y,Yu J,Liu H,Wu F.  (2019)  Discovery of a Bioactive Inhibitor with a New Scaffold for Cystathionine γ-Lyase.,  62  (3): [PMID:30562026] [10.1021/acs.jmedchem.8b01720]

Source

Source(1):

• Scientific Literature