ID: ALA545083

Max Phase: Preclinical

Molecular Formula: C11H12ClN3O4

Molecular Weight: 249.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N[C@H](Cn1c(=O)c(=O)[nH]c2ccccc21)C(=O)O

Standard InChI:  InChI=1S/C11H11N3O4.ClH/c12-6(11(17)18)5-14-8-4-2-1-3-7(8)13-9(15)10(14)16;/h1-4,6H,5,12H2,(H,13,15)(H,17,18);1H/t6-;/m1./s1

Standard InChI Key:  HSHSQWJMFORWKI-FYZOBXCZSA-N

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

Properties

Molecular Weight: 249.23

Molecular Weight (Monoisotopic): 249.0750

AlogP: -0.90

#Rotatable Bonds: 3

Polar Surface Area: 118.18

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.62

CX Basic pKa: 8.48

CX LogP: -2.87

CX LogD: -2.91

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -0.41

References

1. Sun G, Uretsky NJ, Wallace LJ, Shams G, Weinstein DM, Miller DD..  (1996)  Synthesis of chiral 1-(2'-amino-2'-carboxyethyl)-1,4-dihydro-6,7-quinoxaline-2,3-diones: alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionate receptor agonists and antagonists.,  39  (22): [PMID:8893837] [10.1021/jm950632+]

Source

Source(1):

• Scientific Literature