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

ID: ALA5177751

Chembl Id: CHEMBL5177751

PubChem CID: 137348123

Max Phase: Preclinical

Molecular Formula: C12H13N3O4

Molecular Weight: 263.25

Names and Identifiers

Canonical SMILES:  N[C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O

Standard InChI:  InChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1

Standard InChI Key:  HOBORVHHDCBXLX-ZETCQYMHSA-N

Alternative Forms

1. Parent:

   

   ALA5177751

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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: 263.25

Molecular Weight (Monoisotopic): 263.0906

AlogP: -0.44

#Rotatable Bonds: 4

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: 1.83

CX Basic pKa: 9.44

CX LogP: -2.08

CX LogD: -2.09

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 0.10

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