6-(3-methoxyphenyl)-3-(4-methyl-1,2,3-thiadiazol-5-yl)-1,7a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

ID: ALA2228066

PubChem CID: 136249224

Max Phase: Preclinical

Molecular Formula: C13H12N6OS2

Molecular Weight: 332.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C2=NN3C(c4snnc4C)=NNC3S2)c1

Standard InChI:  InChI=1S/C13H12N6OS2/c1-7-10(22-18-14-7)11-15-16-13-19(11)17-12(21-13)8-4-3-5-9(6-8)20-2/h3-6,13,16H,1-2H3

Standard InChI Key:  IJGBTEQNJADCKU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    9.4663   -1.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992   -1.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2119   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906   -2.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   -3.2783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992   -3.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -3.2783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -0.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -1.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939   -1.9401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -4.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998   -6.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139   -5.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5108   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272   -6.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2301   -7.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  3  9  1  0
 10 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  7 15  1  0
 19 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228066

   ---

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: 332.41

Molecular Weight (Monoisotopic): 332.0514

AlogP: 1.81

#Rotatable Bonds: 3

Polar Surface Area: 75.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.36

References

1. Fan Z, Yang Z, Zhang H, Mi N, Wang H, Cai F, Zuo X, Zheng Q, Song H..  (2010)  Synthesis, crystal structure, and biological activity of 4-methyl-1,2,3-thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]thiadiazoles.,  58  (5): [PMID:20014761] [10.1021/jf9029628]

Source

Source(1):

• Scientific Literature