N-(4-methoxyphenyl)-2-{2-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydropyrazol-1-yl]-4-oxo-4,5-dihydrothiazol-5-yl}-acetamide

ID: ALA3109148

PubChem CID: 43842496

Max Phase: Preclinical

Molecular Formula: C28H26N4O4S

Molecular Weight: 514.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)CC2SC(N3N=C(c4ccccc4)CC3c3ccc(OC)cc3)=NC2=O)cc1

Standard InChI:  InChI=1S/C28H26N4O4S/c1-35-21-12-8-19(9-13-21)24-16-23(18-6-4-3-5-7-18)31-32(24)28-30-27(34)25(37-28)17-26(33)29-20-10-14-22(36-2)15-11-20/h3-15,24-25H,16-17H2,1-2H3,(H,29,33)

Standard InChI Key:  ZPYSEVNGMSQNMO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3109148

   N-(4-methoxyphenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

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: 514.61

Molecular Weight (Monoisotopic): 514.1675

AlogP: 4.88

#Rotatable Bonds: 7

Polar Surface Area: 92.59

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.65

CX Basic pKa: 1.75

CX LogP: 4.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.41

References

1. Tripathi AC, Gupta SJ, Fatima GN, Sonar PK, Verma A, Saraf SK..  (2014)  4-Thiazolidinones: the advances continue….,  72  [PMID:24355348] [10.1016/j.ejmech.2013.11.017]

Source

Source(1):

• Scientific Literature