2-(3-Benzyl-2-oxoquinoxalin-1(2H)-yl)-N'-(4-bromobenzylidene)acetohydrazide

ID: ALA3408924

Chembl Id: CHEMBL3408924

PubChem CID: 118731270

Max Phase: Preclinical

Molecular Formula: C24H19BrN4O2

Molecular Weight: 475.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H19BrN4O2/c25-19-12-10-18(11-13-19)15-26-28-23(30)16-29-22-9-5-4-8-20(22)27-21(24(29)31)14-17-6-2-1-3-7-17/h1-13,15H,14,16H2,(H,28,30)/b26-15+

Standard InChI Key:  OXTGRPULCHZRRB-CVKSISIWSA-N

Alternative Forms

1. Parent:

   

   ALA3408924

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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: 475.35

Molecular Weight (Monoisotopic): 474.0691

AlogP: 3.90

#Rotatable Bonds: 6

Polar Surface Area: 76.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 1.41

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.56

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]

Source

Source(1):

• Scientific Literature