2-(2-chloro-6-methylpyridin-3-yl)-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,3,4-oxadiazole

ID: ALA2252700

PubChem CID: 44128241

Max Phase: Preclinical

Molecular Formula: C11H8ClN5OS

Molecular Weight: 293.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(-c3snnc3C)o2)c(Cl)n1

Standard InChI:  InChI=1S/C11H8ClN5OS/c1-5-3-4-7(9(12)13-5)10-15-16-11(18-10)8-6(2)14-17-19-8/h3-4H,1-2H3

Standard InChI Key:  FZCWLSKHIGUDSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   21.3078  -22.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5241  -22.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8716  -21.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1979  -22.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4296  -23.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2464  -23.1199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8912  -21.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9585  -22.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6323  -22.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4006  -21.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5837  -21.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3997  -22.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5470  -23.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3164  -23.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9390  -22.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7872  -22.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0180  -21.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7095  -23.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8673  -21.0872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
 15 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252700

   2-(2-Chloro-6-methylpyridin-3-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: 293.74

Molecular Weight (Monoisotopic): 293.0138

AlogP: 2.92

#Rotatable Bonds: 2

Polar Surface Area: 77.59

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.73

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.68

Np Likeness Score: -1.57

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