7-(5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzyl)-2,4-dioxothiazolidin-3-yl)heptanenitrile

ID: ALA5287946

Max Phase: Preclinical

Molecular Formula: C26H31N3O3S

Molecular Weight: 465.62

Names and Identifiers

Canonical SMILES:  CCc1ccc(CCOc2ccc(CC3SC(=O)N(CCCCCCC#N)C3=O)cc2)nc1

Standard InChI:  InChI=1S/C26H31N3O3S/c1-2-20-8-11-22(28-19-20)14-17-32-23-12-9-21(10-13-23)18-24-25(30)29(26(31)33-24)16-7-5-3-4-6-15-27/h8-13,19,24H,2-7,14,16-18H2,1H3

Standard InChI Key:  CZGPXOYLPJLKSG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287946

   ---

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: 465.62

Molecular Weight (Monoisotopic): 465.2086

AlogP: 5.35

#Rotatable Bonds: 13

Polar Surface Area: 83.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.64

CX LogP: 5.19

CX LogD: 5.18

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.79

References

1. Naim MJ, Alam MJ, Ahmad S, Nawaz F, Shrivastava N, Sahu M, Alam O..  (2017)  Therapeutic journey of 2,4-thiazolidinediones as a versatile scaffold: An insight into structure activity relationship.,  129  [PMID:28231521] [10.1016/j.ejmech.2017.02.031]

Source

Source(1):

• Scientific Literature