4-(3,5-dimethoxystyryl)phenyl 2-((5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl)thio)acetate

ID: ALA5282254

Max Phase: Preclinical

Molecular Formula: C25H21N3O5S

Molecular Weight: 475.53

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2ccc(OC(=O)CSc3nnc(-c4ccncc4)o3)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C25H21N3O5S/c1-30-21-13-18(14-22(15-21)31-2)4-3-17-5-7-20(8-6-17)32-23(29)16-34-25-28-27-24(33-25)19-9-11-26-12-10-19/h3-15H,16H2,1-2H3/b4-3+

Standard InChI Key:  HYOYIFNERWSFTP-ONEGZZNKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282254

   ---

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: 475.53

Molecular Weight (Monoisotopic): 475.1202

AlogP: 5.02

#Rotatable Bonds: 9

Polar Surface Area: 96.57

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.48

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.14

Np Likeness Score: -1.04

References

1. Ahmadi R, Ebrahimzadeh MA..  (2020)  Resveratrol - A comprehensive review of recent advances in anticancer drug design and development.,  200  [PMID:32485531] [10.1016/j.ejmech.2020.112356]

Source

Source(1):

• Scientific Literature