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

ID: ALA5203530

PubChem CID: 168293179

Max Phase: Preclinical

Molecular Formula: C27H19ClFN3O4S

Molecular Weight: 535.98

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccccc3Cl)cc2)S1

Standard InChI:  InChI=1S/C27H19ClFN3O4S/c28-21-4-2-1-3-20(21)23-14-22(17-7-9-18(29)10-8-17)31-32(23)25(33)15-36-19-11-5-16(6-12-19)13-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/b24-13+

Standard InChI Key:  DAUNZNGVBFJIKV-ZMOGYAJESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203530

   ---

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: 535.98

Molecular Weight (Monoisotopic): 535.0769

AlogP: 5.56

#Rotatable Bonds: 6

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.20

CX Basic pKa: 0.52

CX LogP: 5.04

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.68

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