(S)-2-amino-3-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)propanoic acid

ID: ALA5188085

Chembl Id: CHEMBL5188085

PubChem CID: 9992238

Max Phase: Preclinical

Molecular Formula: C11H11N3O4

Molecular Weight: 249.23

Names and Identifiers

Canonical SMILES:  N[C@@H](Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O

Standard InChI:  InChI=1S/C11H11N3O4/c12-6(11(17)18)3-5-1-2-7-8(4-5)14-10(16)9(15)13-7/h1-2,4,6H,3,12H2,(H,13,15)(H,14,16)(H,17,18)/t6-/m0/s1

Standard InChI Key:  CBSWOCDXVMRBEZ-LURJTMIESA-N

Alternative Forms

1. Parent:

   

   ALA5188085

   (2S)-2-amino-3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 249.23

Molecular Weight (Monoisotopic): 249.0750

AlogP: -0.83

#Rotatable Bonds: 3

Polar Surface Area: 129.04

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.60

CX Basic pKa: 9.36

CX LogP: -2.53

CX LogD: -2.53

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 0.00

References

1. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

Source

Source(1):

• Scientific Literature