2-[5-(4-Bromobenzylidene)-2,4-dioxothiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

ID: ALA5291493

Chembl Id: CHEMBL5291493

Max Phase: Preclinical

Molecular Formula: C23H19BrN4O4S

Molecular Weight: 527.40

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C23H19BrN4O4S/c1-14-20(22(31)28(26(14)2)17-6-4-3-5-7-17)25-19(29)13-27-21(30)18(33-23(27)32)12-15-8-10-16(24)11-9-15/h3-12H,13H2,1-2H3,(H,25,29)/b18-12-

Standard InChI Key:  PILUXIJYFKKUDT-PDGQHHTCSA-N

Alternative Forms

1. Parent:

   

   ALA5291493

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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: 527.40

Molecular Weight (Monoisotopic): 526.0310

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 93.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.27

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.98

References

1. Hamdi A, Elhusseiny WM, Othman DIA, Haikal A, Bakheit AH, El-Azab AS, Al-Agamy MHM, Abdel-Aziz AA..  (2022)  Synthesis, antitumor, and apoptosis-inducing activities of novel 5-arylidenethiazolidine-2,4-dione derivatives: Histone deacetylases inhibitory activity and molecular docking study.,  244  [PMID:36242988] [10.1016/j.ejmech.2022.114827]

Source

Source(1):

• Scientific Literature