2-(3-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl)acetic acid

ID: ALA5195778

Chembl Id: CHEMBL5195778

PubChem CID: 168286709

Max Phase: Preclinical

Molecular Formula: C16H12N2O4

Molecular Weight: 296.28

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1cccc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1

Standard InChI:  InChI=1S/C16H12N2O4/c19-14(20)7-9-2-1-3-10(6-9)11-4-5-12-13(8-11)18-16(22)15(21)17-12/h1-6,8H,7H2,(H,17,21)(H,18,22)(H,19,20)

Standard InChI Key:  SDXUJQASTQSKEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195778

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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: 296.28

Molecular Weight (Monoisotopic): 296.0797

AlogP: 1.51

#Rotatable Bonds: 3

Polar Surface Area: 103.02

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.25

CX Basic pKa: ┄

CX LogP: 1.92

CX LogD: -1.08

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.48

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