ID: ALA3408920

Max Phase: Preclinical

Molecular Formula: C24H20N4O2

Molecular Weight: 396.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C/c1ccccc1

Standard InChI:  InChI=1S/C24H20N4O2/c29-23(27-25-16-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)26-21(24(28)30)15-18-9-3-1-4-10-18/h1-14,16H,15,17H2,(H,27,29)/b25-16+

Standard InChI Key:  HFGKSQYLDMCCFA-PCLIKHOPSA-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: 396.45

Molecular Weight (Monoisotopic): 396.1586

AlogP: 3.14

#Rotatable Bonds: 6

Polar Surface Area: 76.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.64

CX Basic pKa: 1.78

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.48

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