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

ID: ALA5208673

Chembl Id: CHEMBL5208673

PubChem CID: 168296867

Max Phase: Preclinical

Molecular Formula: C15H10N2O4

Molecular Weight: 282.25

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1

Standard InChI:  InChI=1S/C15H10N2O4/c18-13-14(19)17-12-7-10(5-6-11(12)16-13)8-1-3-9(4-2-8)15(20)21/h1-7H,(H,16,18)(H,17,19)(H,20,21)

Standard InChI Key:  LEHAVESJYADTSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208673

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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: 282.25

Molecular Weight (Monoisotopic): 282.0641

AlogP: 1.58

#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: 4.07

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: -1.18

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -0.51

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