(5Z)-5-[(4-benzyloxyphenyl)methylene]-3-[[(2E)-2-[1-(2-thienyl)ethylidene]hydrazino]methyl]thiazolidine-2,4-dione

ID: ALA5219078

Chembl Id: CHEMBL5219078

PubChem CID: 168299032

Max Phase: Preclinical

Molecular Formula: C24H21N3O3S2

Molecular Weight: 463.58

Names and Identifiers

Canonical SMILES:  C/C(=N\NCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O)c1cccs1

Standard InChI:  InChI=1S/C24H21N3O3S2/c1-17(21-8-5-13-31-21)26-25-16-27-23(28)22(32-24(27)29)14-18-9-11-20(12-10-18)30-15-19-6-3-2-4-7-19/h2-14,25H,15-16H2,1H3/b22-14-,26-17+

Standard InChI Key:  UILFRIQZWZPHBD-OOVDNXGRSA-N

Alternative Forms

1. Parent:

   

   ALA5219078

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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

Calculated Properties

Molecular Weight: 463.58

Molecular Weight (Monoisotopic): 463.1024

AlogP: 5.33

#Rotatable Bonds: 8

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: 2.21

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.61

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