2-(3-Benzyl-2-oxoquinoxalin-1(2H)-yl)-N'-[1-(4-hydroxyphenyl)ethylidene]acetohydrazide

ID: ALA3408926

Chembl Id: CHEMBL3408926

PubChem CID: 136961530

Max Phase: Preclinical

Molecular Formula: C25H22N4O3

Molecular Weight: 426.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)c1ccc(O)cc1

Standard InChI:  InChI=1S/C25H22N4O3/c1-17(19-11-13-20(30)14-12-19)27-28-24(31)16-29-23-10-6-5-9-21(23)26-22(25(29)32)15-18-7-3-2-4-8-18/h2-14,30H,15-16H2,1H3,(H,28,31)/b27-17+

Standard InChI Key:  IBLIJNULMVZBHH-WPWMEQJKSA-N

Alternative Forms

1. Parent:

   

   ALA3408926

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.48

Molecular Weight (Monoisotopic): 426.1692

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 96.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.08

CX Basic pKa: 1.51

CX LogP: 3.28

CX LogD: 3.27

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.16

References

1. Khattab SN, Abdel Moneim SA, Bekhit AA, El Massry AM, Hassan SY, El-Faham A, Ali Ahmed HE, Amer A..  (2015)  Exploring new selective 3-benzylquinoxaline-based MAO-A inhibitors: design, synthesis, biological evaluation and docking studies.,  93  [PMID:25707011] [10.1016/j.ejmech.2015.02.020]

2. 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