N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-{2-[5-(4-nitrobenzylidene)-2,4-dioxothiazolidin-3-yl]ethyl}urea

ID: ALA5287581

Chembl Id: CHEMBL5287581

Max Phase: Preclinical

Molecular Formula: C24H22N6O6S

Molecular Weight: 522.54

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)NCCN2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C24H22N6O6S/c1-15-20(22(32)29(27(15)2)17-6-4-3-5-7-17)26-23(33)25-12-13-28-21(31)19(37-24(28)34)14-16-8-10-18(11-9-16)30(35)36/h3-11,14H,12-13H2,1-2H3,(H2,25,26,33)/b19-14-

Standard InChI Key:  FSZALWOMKKPDGK-RGEXLXHISA-N

Alternative Forms

1. Parent:

   

   ALA5287581

   ---

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: 522.54

Molecular Weight (Monoisotopic): 522.1322

AlogP: 3.25

#Rotatable Bonds: 7

Polar Surface Area: 148.58

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.40

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -2.16

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