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

ID: ALA5271493

Chembl Id: CHEMBL5271493

Max Phase: Preclinical

Molecular Formula: C25H25N5O5S

Molecular Weight: 507.57

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\SC(=O)N(CCNC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1

Standard InChI:  InChI=1S/C25H25N5O5S/c1-16-21(23(32)30(28(16)2)18-7-5-4-6-8-18)27-24(33)26-13-14-29-22(31)20(36-25(29)34)15-17-9-11-19(35-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H2,26,27,33)/b20-15-

Standard InChI Key:  ADQLECAYDOTLPN-HKWRFOASSA-N

Alternative Forms

1. Parent:

   

   ALA5271493

   ---

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: 507.57

Molecular Weight (Monoisotopic): 507.1576

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 114.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.41

CX Basic pKa: ┄

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -1.95

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