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

ID: ALA2252697

PubChem CID: 44128138

Max Phase: Preclinical

Molecular Formula: C14H11N7OS

Molecular Weight: 325.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)nc1-c1nnc(-c2snnc2C)o1

Standard InChI:  InChI=1S/C14H11N7OS/c1-8-11(19-21(18-8)10-6-4-3-5-7-10)13-16-17-14(22-13)12-9(2)15-20-23-12/h3-7H,1-2H3

Standard InChI Key:  GMWZCTDTYNQXFN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   12.7634   -7.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -6.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2457   -7.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -7.7830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4070   -5.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3850   -6.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258   -6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0393   -7.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975   -7.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886   -6.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6920   -6.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -5.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8673   -5.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9387   -7.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925   -7.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049   -7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2237   -8.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8697   -9.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314   -9.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1471   -9.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4988   -9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350   -8.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  3 16  2  0
  8 17  1  0
 11  4  1  0
 16  5  1  0
 14 11  2  0
 17 15  2  0
 11 10  1  0
  9  7  2  0
 12 14  1  0
  2 13  1  0
  7 17  1  0
  5 10  1  0
  2  3  1  0
  1  9  1  0
  8 12  2  0
 10  2  2  0
 15  1  1  0
  4  8  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252697

   2-(5-Methyl-2-phenyltriazol-4-yl)-5-(4-methylthiadiazol-5-yl)-1,3,4-oxadiazole

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: 325.36

Molecular Weight (Monoisotopic): 325.0746

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 95.41

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.62

References

1. Fan Z, Shi Z, Zhang H, Liu X, Bao L, Ma L, Zuo X, Zheng Q, Mi N..  (2009)  Synthesis and biological activity evaluation of 1,2,3-thiadiazole derivatives as potential elicitors with highly systemic acquired resistance.,  57  (10): [PMID:21314199] [10.1021/jf8031364]

Source

Source(1):

• Scientific Literature