2-chloro-5-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)benzoic acid

ID: ALA5198336

Chembl Id: CHEMBL5198336

PubChem CID: 168285254

Max Phase: Preclinical

Molecular Formula: C15H9ClN2O4

Molecular Weight: 316.70

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)ccc1Cl

Standard InChI:  InChI=1S/C15H9ClN2O4/c16-10-3-1-7(5-9(10)15(21)22)8-2-4-11-12(6-8)18-14(20)13(19)17-11/h1-6H,(H,17,19)(H,18,20)(H,21,22)

Standard InChI Key:  CHASCXJSQPTGKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198336

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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: 316.70

Molecular Weight (Monoisotopic): 316.0251

AlogP: 2.23

#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: 2.99

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: -0.94

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -0.84

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