3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)-2-oxopropanoic acid

ID: ALA3893803

Chembl Id: CHEMBL3893803

Cas Number: 14152-61-5

PubChem CID: 1712438

Max Phase: Preclinical

Molecular Formula: C12H10N2O4

Molecular Weight: 246.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(CC(=O)C(=O)O)nc2ccccc21

Standard InChI:  InChI=1S/C12H10N2O4/c1-14-9-5-3-2-4-7(9)13-8(11(14)16)6-10(15)12(17)18/h2-5H,6H2,1H3,(H,17,18)

Standard InChI Key:  OEOMKZHKJXNVOB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3893803

   3-(4-Methyl-3-oxo-3,4-dihydro-2-quinoxalinyl)-2-oxopropanoic acid

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: 246.22

Molecular Weight (Monoisotopic): 246.0641

AlogP: 0.13

#Rotatable Bonds: 3

Polar Surface Area: 89.26

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.76

CX Basic pKa: 1.18

CX LogP: 1.14

CX LogD: -2.22

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.54

References

1.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, 

Source

Source(1):

• Patent Bioactivity Data