5-[5-(4-Methoxyphenyl)-3-naphthalen-2-yl-4,5-dihydropyrazol-1-yl]-3-morpholin-4-ylmethylthiazolidine-2,4-dione

ID: ALA2414934

PubChem CID: 72205239

Max Phase: Preclinical

Molecular Formula: C28H28N4O4S

Molecular Weight: 516.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C2SC(=O)N(CN3CCOCC3)C2=O)cc1

Standard InChI:  InChI=1S/C28H28N4O4S/c1-35-23-10-8-20(9-11-23)25-17-24(22-7-6-19-4-2-3-5-21(19)16-22)29-32(25)27-26(33)31(28(34)37-27)18-30-12-14-36-15-13-30/h2-11,16,25,27H,12-15,17-18H2,1H3

Standard InChI Key:  FHQBRVCVSGSPFU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2414934

   5-[3-(4-Methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-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: 516.62

Molecular Weight (Monoisotopic): 516.1831

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 74.68

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.11

CX Basic pKa: 4.37

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.13

References

1. Havrylyuk D, Zimenkovsky B, Vasylenko O, Day CW, Smee DF, Grellier P, Lesyk R..  (2013)  Synthesis and biological activity evaluation of 5-pyrazoline substituted 4-thiazolidinones.,  66  [PMID:23811085] [10.1016/j.ejmech.2013.05.044]

Source

Source(1):

• Scientific Literature