2-phenyl-5-((1-phenyl-1H-1,2,3-triazol-4-yl)methylthio)-1,3,4-oxadiazole

ID: ALA4876915

PubChem CID: 164629131

Max Phase: Preclinical

Molecular Formula: C17H13N5OS

Molecular Weight: 335.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nnc(SCc3cn(-c4ccccc4)nn3)o2)cc1

Standard InChI:  InChI=1S/C17H13N5OS/c1-3-7-13(8-4-1)16-19-20-17(23-16)24-12-14-11-22(21-18-14)15-9-5-2-6-10-15/h1-11H,12H2

Standard InChI Key:  MZYJLCFNWACNAT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   23.3009   -3.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2998   -4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0078   -4.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7175   -4.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7146   -3.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0060   -3.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4263   -4.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5131   -5.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3127   -5.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7202   -5.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1723   -4.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5369   -5.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9479   -5.9355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.7651   -5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2477   -6.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0240   -6.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0212   -5.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2431   -5.2665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6847   -6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6007   -7.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2627   -8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0090   -7.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0894   -6.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4265   -6.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  4  7  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876915

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.39

Molecular Weight (Monoisotopic): 335.0841

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 69.63

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -2.31

References

1. Alam MM, Malebari AM, Syed N, Neamatallah T, Almalki ASA, Elhenawy AA, Obaid RJ, Alsharif MA..  (2021)  Design, synthesis and molecular docking studies of thymol based 1,2,3-triazole hybrids as thymidylate synthase inhibitors and apoptosis inducers against breast cancer cells.,  38  [PMID:33894490] [10.1016/j.bmc.2021.116136]

Source

Source(1):

• Scientific Literature