ID: ALA5219886

Max Phase: Preclinical

Molecular Formula: C25H22N4O3S

Molecular Weight: 458.54

Representations

Canonical SMILES:  C/C(=N\NCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)c1ccncc1

Standard InChI:  InChI=1S/C25H22N4O3S/c1-18(21-11-13-26-14-12-21)28-27-17-29-24(30)23(33-25(29)31)15-19-7-9-22(10-8-19)32-16-20-5-3-2-4-6-20/h2-15,27H,16-17H2,1H3/b23-15-,28-18+

Standard InChI Key:  RALJDVYOQIQNOE-GLBLTRFTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 458.54

Molecular Weight (Monoisotopic): 458.1413

AlogP: 4.67

#Rotatable Bonds: 8

Polar Surface Area: 83.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.20

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.42

References

1. Jadoon R, Aamir Javed M, Saeed Jan M, Ikram M, Mahnashi MH, Sadiq A, Shahid M, Rashid U..  (2022)  Design, synthesis, in-vitro, in-vivo and ex-vivo pharmacology of thiazolidine-2,4-dione derivatives as selective and reversible monoamine oxidase-B inhibitors.,  76  [PMID:36162779] [10.1016/j.bmcl.2022.128994]

Source

Source(1):

• Scientific Literature