3-(1,2-dihydroquinoxalin-2-one-3-yl)propanoic acid

ID: ALA4558626

Cas Number: 7712-28-9

PubChem CID: 151480

Product Number: P695978, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H10N2O3

Molecular Weight: 218.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1nc2ccccc2[nH]c1=O

Standard InChI:  InChI=1S/C11H10N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-4H,5-6H2,(H,13,16)(H,14,15)

Standard InChI Key:  HROJWOXFEZYMGL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   12.9911   -3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -3.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6980   -4.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6962   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4048   -3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4036   -3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1137   -4.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8296   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1161   -2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5395   -2.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5361   -4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5338   -5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2404   -5.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2381   -6.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9492   -5.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558626

   3-(3-Hydroxyquinoxalin-2-yl)propanoic acid

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: 218.21

Molecular Weight (Monoisotopic): 218.0691

AlogP: 0.94

#Rotatable Bonds: 3

Polar Surface Area: 83.05

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.82

CX Basic pKa: 1.46

CX LogP: 1.05

CX LogD: -2.20

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -0.73

References

1. Fabian L, Martini MF, Sarduy ES, Estrin DA, Moglioni AG..  (2019)  Evaluation of quinoxaline compounds as ligands of a site adjacent to S2 (AS2) of cruzain.,  29  (16): [PMID:31257083] [10.1016/j.bmcl.2019.06.046]

2. Fabian L,Taverna Porro M,Gómez N,Salvatori M,Turk G,Estrin D,Moglioni A.  (2020)  Design, synthesis and biological evaluation of quinoxaline compounds as anti-HIV agents targeting reverse transcriptase enzyme.,  188  [PMID:31893549] [10.1016/j.ejmech.2019.111987]

Source

Source(1):

• Scientific Literature