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

ID: ALA2414933

PubChem CID: 72205238

Max Phase: Preclinical

Molecular Formula: C29H30N4O3S

Molecular Weight: 514.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C2SC(=O)N(CN3CCCCC3)C2=O)cc1

Standard InChI:  InChI=1S/C29H30N4O3S/c1-36-24-13-11-21(12-14-24)26-18-25(23-10-9-20-7-3-4-8-22(20)17-23)30-33(26)28-27(34)32(29(35)37-28)19-31-15-5-2-6-16-31/h3-4,7-14,17,26,28H,2,5-6,15-16,18-19H2,1H3

Standard InChI Key:  QJBPHQZAFKFRKI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2414933

   5-[3-(4-Methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-3-(piperidin-1-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: 514.65

Molecular Weight (Monoisotopic): 514.2039

AlogP: 5.46

#Rotatable Bonds: 6

Polar Surface Area: 65.45

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.11

CX Basic pKa: 6.50

CX LogP: 5.12

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.01

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