4-(2-(2-(3,5-diethylphenoxy)ethoxy)benzylidene)-1-phenylpyrazolidine-3,5-dione

ID: ALA2295996

PubChem CID: 76316626

Max Phase: Preclinical

Molecular Formula: C28H28N2O4

Molecular Weight: 456.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(CC)cc(OCCOc2ccccc2/C=C2/C(=O)NN(c3ccccc3)C2=O)c1

Standard InChI:  InChI=1S/C28H28N2O4/c1-3-20-16-21(4-2)18-24(17-20)33-14-15-34-26-13-9-8-10-22(26)19-25-27(31)29-30(28(25)32)23-11-6-5-7-12-23/h5-13,16-19H,3-4,14-15H2,1-2H3,(H,29,31)/b25-19-

Standard InChI Key:  ZLXQYZGZTPOCPM-PLRJNAJWSA-N

Molfile:  

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 27 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2295996

   (4Z)-4-[[2-[2-(3,5-diethylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.54

Molecular Weight (Monoisotopic): 456.2049

AlogP: 4.73

#Rotatable Bonds: 9

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.27

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 5.52

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.07

References

1. Park H, Kyung A, Lee H, Kang S, Yoon T, Ryu SE, Jeong DG.  (2013)  Virtual screening and biochemical evaluation of the inhibitors of dual-specificity phosphatase 26,  22  (8): [10.1007/s00044-012-0405-3]

Source

Source(1):

• Scientific Literature