N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-{2-[2,4-dioxo-5-(2,4,6-trimethoxybenzylidene)thiazolidin-3-yl]ethyl}urea

ID: ALA5281824

Chembl Id: CHEMBL5281824

Max Phase: Preclinical

Molecular Formula: C27H29N5O7S

Molecular Weight: 567.62

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\SC(=O)N(CCNC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C27H29N5O7S/c1-16-22(25(34)32(30(16)2)18-9-7-6-8-10-18)29-26(35)28-11-12-31-24(33)21(40-27(31)36)15-17-13-19(37-3)23(39-5)20(14-17)38-4/h6-10,13-15H,11-12H2,1-5H3,(H2,28,29,35)/b21-15-

Standard InChI Key:  FDSDNMJXILQXBF-QNGOZBTKSA-N

Alternative Forms

1. Parent:

   

   ALA5281824

   ---

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: 567.62

Molecular Weight (Monoisotopic): 567.1788

AlogP: 3.37

#Rotatable Bonds: 9

Polar Surface Area: 133.13

Molecular Species: NEUTRAL

HBA: 10

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: 1.47

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -1.64

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