5-(4-(2-oxo-2-(3-phenyl-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)ethoxy)benzylidene)thiazolidine-2,4-dione

ID: ALA5205473

PubChem CID: 168296206

Max Phase: Preclinical

Molecular Formula: C28H23N3O4S

Molecular Weight: 497.58

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)COc2ccc(/C=C3/SC(=O)NC3=O)cc2)cc1

Standard InChI:  InChI=1S/C28H23N3O4S/c1-18-7-11-21(12-8-18)24-16-23(20-5-3-2-4-6-20)30-31(24)26(32)17-35-22-13-9-19(10-14-22)15-25-27(33)29-28(34)36-25/h2-15,24H,16-17H2,1H3,(H,29,33,34)/b25-15+

Standard InChI Key:  RQZTVZAKQUZNLU-MFKUBSTISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5205473

   ---

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: 497.58

Molecular Weight (Monoisotopic): 497.1409

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.20

CX Basic pKa: 1.29

CX LogP: 4.81

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.45

References

1. Upadhyay N, Tilekar K, Safuan S, Kumar AP, Schweipert M, Meyer-Almes FJ, C S R..  (2021)  Multi-target weapons: diaryl-pyrazoline thiazolidinediones simultaneously targeting VEGFR-2 and HDAC cancer hallmarks.,  12  (9.0): [PMID:34671737] [10.1039/D1MD00125F]

Source

Source(1):

• Scientific Literature