ID: ALA5220624

Max Phase: Preclinical

Molecular Formula: C26H25N3O3S2

Molecular Weight: 491.64

Representations

Canonical SMILES:  C/C(=N\NCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)c1cccs1

Standard InChI:  InChI=1S/C26H25N3O3S2/c1-19(23-9-5-16-33-23)28-27-14-6-15-29-25(30)24(34-26(29)31)17-20-10-12-22(13-11-20)32-18-21-7-3-2-4-8-21/h2-5,7-13,16-17,27H,6,14-15,18H2,1H3/b24-17-,28-19+

Standard InChI Key:  MVHLLRLBRUAOFI-QFHPJZRHSA-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: 491.64

Molecular Weight (Monoisotopic): 491.1337

AlogP: 5.77

#Rotatable Bonds: 10

Polar Surface Area: 71.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.46

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -1.64

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