ID: ALA545314

Max Phase: Preclinical

Molecular Formula: C13H16ClN3O4

Molecular Weight: 277.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2[nH]c(=O)c(=O)n(C[C@@H](N)C(=O)O)c2cc1C.Cl

Standard InChI:  InChI=1S/C13H15N3O4.ClH/c1-6-3-9-10(4-7(6)2)16(5-8(14)13(19)20)12(18)11(17)15-9;/h3-4,8H,5,14H2,1-2H3,(H,15,17)(H,19,20);1H/t8-;/m1./s1

Standard InChI Key:  PYBCXFFUZKZMED-DDWIOCJRSA-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: 277.28

Molecular Weight (Monoisotopic): 277.1063

AlogP: -0.28

#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: 1.83

CX Basic pKa: 8.48

CX LogP: -1.85

CX LogD: -1.88

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -0.27

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