ID: ALA274157

Max Phase: Preclinical

Molecular Formula: C13H15N3O4

Molecular Weight: 277.28

Molecule Type: Small molecule

Representations

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

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

Standard InChI Key:  KXXAROKWZQNDAS-MRVPVSSYSA-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: -0.73

#Rotatable Bonds: 2

Polar Surface Area: 118.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.44

CX Basic pKa: 5.97

CX LogP: -0.11

CX LogD: -0.13

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -0.30

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