ID: ALA3408915

Max Phase: Preclinical

Molecular Formula: C24H19BrN4O3

Molecular Weight: 491.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H19BrN4O3/c25-18-12-10-17(11-13-18)23(31)28-27-22(30)15-29-21-9-5-4-8-19(21)26-20(24(29)32)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,27,30)(H,28,31)

Standard InChI Key:  WZBLSJZUZQCTOP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 491.35

Molecular Weight (Monoisotopic): 490.0641

AlogP: 3.21

#Rotatable Bonds: 5

Polar Surface Area: 93.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.53

CX Basic pKa: 0.76

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.51

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