ID: ALA3408922

Max Phase: Preclinical

Molecular Formula: C25H22N4O3

Molecular Weight: 426.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C25H22N4O3/c1-32-20-13-11-19(12-14-20)16-26-28-24(30)17-29-23-10-6-5-9-21(23)27-22(25(29)31)15-18-7-3-2-4-8-18/h2-14,16H,15,17H2,1H3,(H,28,30)/b26-16+

Standard InChI Key:  VUMOKPLJAPXTDD-WGOQTCKBSA-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: 426.48

Molecular Weight (Monoisotopic): 426.1692

AlogP: 3.15

#Rotatable Bonds: 7

Polar Surface Area: 85.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.64

CX Basic pKa: 1.76

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.43

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