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

ID: ALA5186117

Chembl Id: CHEMBL5186117

PubChem CID: 168282655

Max Phase: Preclinical

Molecular Formula: C17H12N2O4

Molecular Weight: 308.29

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccccc1/C=C/c1ccc2[nH]c(=O)c(=O)[nH]c2c1

Standard InChI:  InChI=1S/C17H12N2O4/c20-15-16(21)19-14-9-10(6-8-13(14)18-15)5-7-11-3-1-2-4-12(11)17(22)23/h1-9H,(H,18,20)(H,19,21)(H,22,23)/b7-5+

Standard InChI Key:  YZSBXDRTJNDPDR-FNORWQNLSA-N

Alternative Forms

1. Parent:

   

   ALA5186117

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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: 308.29

Molecular Weight (Monoisotopic): 308.0797

AlogP: 2.08

#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: 3.78

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: -0.64

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -0.28

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