ID: ALA5219890

Max Phase: Preclinical

Molecular Formula: C23H22N2O3S

Molecular Weight: 406.51

Representations

Canonical SMILES:  C#CCNCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O

Standard InChI:  InChI=1S/C23H22N2O3S/c1-2-13-24-14-6-15-25-22(26)21(29-23(25)27)16-18-9-11-20(12-10-18)28-17-19-7-4-3-5-8-19/h1,3-5,7-12,16,24H,6,13-15,17H2/b21-16-

Standard InChI Key:  JXWDPJLZQTYDHD-PGMHBOJBSA-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: 406.51

Molecular Weight (Monoisotopic): 406.1351

AlogP: 3.91

#Rotatable Bonds: 9

Polar Surface Area: 58.64

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.12

CX LogP: 3.56

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -1.48

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