N-(2,3-dioxo-6-(phenylethynyl)-3,4-dihydroquinoxalin-1(2H)-yl)benzamide

ID: ALA5206048

Chembl Id: CHEMBL5206048

PubChem CID: 168296972

Max Phase: Preclinical

Molecular Formula: C23H15N3O3

Molecular Weight: 381.39

Names and Identifiers

Canonical SMILES:  O=C(Nn1c(=O)c(=O)[nH]c2cc(C#Cc3ccccc3)ccc21)c1ccccc1

Standard InChI:  InChI=1S/C23H15N3O3/c27-21(18-9-5-2-6-10-18)25-26-20-14-13-17(12-11-16-7-3-1-4-8-16)15-19(20)24-22(28)23(26)29/h1-10,13-15H,(H,24,28)(H,25,27)

Standard InChI Key:  SLOVXFKSVLEKEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206048

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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: 381.39

Molecular Weight (Monoisotopic): 381.1113

AlogP: 2.47

#Rotatable Bonds: 2

Polar Surface Area: 83.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.09

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.96

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