ID: ALA3408925

Max Phase: Preclinical

Molecular Formula: C24H19N5O4

Molecular Weight: 441.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H19N5O4/c30-23(27-25-15-18-10-12-19(13-11-18)29(32)33)16-28-22-9-5-4-8-20(22)26-21(24(28)31)14-17-6-2-1-3-7-17/h1-13,15H,14,16H2,(H,27,30)/b25-15+

Standard InChI Key:  KYMKWFKRVIGOTL-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: 441.45

Molecular Weight (Monoisotopic): 441.1437

AlogP: 3.05

#Rotatable Bonds: 7

Polar Surface Area: 119.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.63

CX Basic pKa: 1.21

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.69

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