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

ID: ALA5173718

Chembl Id: CHEMBL5173718

PubChem CID: 168272975

Max Phase: Preclinical

Molecular Formula: C19H15N3O4

Molecular Weight: 349.35

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H15N3O4/c23-11-5-4-6-13-9-10-16-15(12-13)20-18(25)19(26)22(16)21-17(24)14-7-2-1-3-8-14/h1-3,7-10,12,23H,5,11H2,(H,20,25)(H,21,24)

Standard InChI Key:  QIWVYHQHGLFDEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173718

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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: 349.35

Molecular Weight (Monoisotopic): 349.1063

AlogP: 0.81

#Rotatable Bonds: 3

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: 10.11

CX Basic pKa: ┄

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -0.82

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