ID: ALA3408927

Max Phase: Preclinical

Molecular Formula: C25H19N5O3

Molecular Weight: 437.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)N/N=C1/C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C25H19N5O3/c31-22(28-29-23-17-10-4-5-11-18(17)27-24(23)32)15-30-21-13-7-6-12-19(21)26-20(25(30)33)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,28,31)(H,27,29,32)

Standard InChI Key:  OTTGSELARNJLSN-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: 437.46

Molecular Weight (Monoisotopic): 437.1488

AlogP: 2.46

#Rotatable Bonds: 5

Polar Surface Area: 105.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.92

CX Basic pKa: 0.76

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.24

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