5-(4-(2-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethoxy)benzylidene)thiazolidine-2,4-dione

ID: ALA5208471

PubChem CID: 168297065

Max Phase: Preclinical

Molecular Formula: C27H21N3O4S

Molecular Weight: 483.55

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccccc3)cc2)S1

Standard InChI:  InChI=1S/C27H21N3O4S/c31-25(17-34-21-13-11-18(12-14-21)15-24-26(32)28-27(33)35-24)30-23(20-9-5-2-6-10-20)16-22(29-30)19-7-3-1-4-8-19/h1-15,23H,16-17H2,(H,28,32,33)/b24-15+

Standard InChI Key:  VLCQEDLNVOGCBZ-BUVRLJJBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208471

   ---

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: 483.55

Molecular Weight (Monoisotopic): 483.1253

AlogP: 4.77

#Rotatable Bonds: 6

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.20

CX Basic pKa: 1.23

CX LogP: 4.29

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.39

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