ID: ALA3408921

Max Phase: Preclinical

Molecular Formula: C24H20N4O3

Molecular Weight: 412.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H20N4O3/c29-19-12-10-18(11-13-19)15-25-27-23(30)16-28-22-9-5-4-8-20(22)26-21(24(28)31)14-17-6-2-1-3-7-17/h1-13,15,29H,14,16H2,(H,27,30)/b25-15+

Standard InChI Key:  IUSORKSBFXSAGR-MFKUBSTISA-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: 412.45

Molecular Weight (Monoisotopic): 412.1535

AlogP: 2.84

#Rotatable Bonds: 6

Polar Surface Area: 96.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 1.72

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.26

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