N-(4-(3,5-dimethoxystyryl)phenyl)-2-((5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl)thio)acetamide

ID: ALA5281721

Max Phase: Preclinical

Molecular Formula: C26H22FN3O4S

Molecular Weight: 491.54

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)CSc3nnc(-c4ccccc4F)o3)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C26H22FN3O4S/c1-32-20-13-18(14-21(15-20)33-2)8-7-17-9-11-19(12-10-17)28-24(31)16-35-26-30-29-25(34-26)22-5-3-4-6-23(22)27/h3-15H,16H2,1-2H3,(H,28,31)/b8-7+

Standard InChI Key:  MHRSZBRXAOSVDH-BQYQJAHWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281721

   ---

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: 491.54

Molecular Weight (Monoisotopic): 491.1315

AlogP: 5.79

#Rotatable Bonds: 9

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.68

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.61

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