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

ID: ALA5174264

Chembl Id: CHEMBL5174264

PubChem CID: 168276475

Max Phase: Preclinical

Molecular Formula: C16H12N2O4

Molecular Weight: 296.28

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)O)cc1-c1ccc2[nH]c(=O)c(=O)[nH]c2c1

Standard InChI:  InChI=1S/C16H12N2O4/c1-8-2-3-10(16(21)22)6-11(8)9-4-5-12-13(7-9)18-15(20)14(19)17-12/h2-7H,1H3,(H,17,19)(H,18,20)(H,21,22)

Standard InChI Key:  USTBPBLWWNOSID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174264

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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: 1.89

#Rotatable Bonds: 2

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: 4.20

CX Basic pKa: ┄

CX LogP: 2.45

CX LogD: -0.59

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -0.54

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