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

ID: ALA5209119

Chembl Id: CHEMBL5209119

PubChem CID: 168295488

Max Phase: Preclinical

Molecular Formula: C18H13N3O4

Molecular Weight: 335.32

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H13N3O4/c22-10-4-5-12-8-9-15-14(11-12)19-17(24)18(25)21(15)20-16(23)13-6-2-1-3-7-13/h1-3,6-9,11,22H,10H2,(H,19,24)(H,20,23)

Standard InChI Key:  PCXBQQXZKMXOMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5209119

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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: 335.32

Molecular Weight (Monoisotopic): 335.0906

AlogP: 0.42

#Rotatable Bonds: 2

Polar Surface Area: 104.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.10

CX Basic pKa: ┄

CX LogP: 1.24

CX LogD: 1.24

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.47

Np Likeness Score: -0.79

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