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

ID: ALA2228061

PubChem CID: 136264489

Max Phase: Preclinical

Molecular Formula: C12H9FN6S2

Molecular Weight: 320.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnsc1C1=NNC2SC(c3cccc(F)c3)=NN12

Standard InChI:  InChI=1S/C12H9FN6S2/c1-6-9(21-18-14-6)10-15-16-12-19(10)17-11(20-12)7-3-2-4-8(13)5-7/h2-5,12,16H,1H3

Standard InChI Key:  DFGVAJGZOJZOTP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   23.1398   -1.7657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4769   -1.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8181   -1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8855   -2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0683   -2.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8157   -3.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4769   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1379   -3.3196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0407   -1.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7878   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9706   -0.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7184   -1.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3798   -1.9855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2679   -0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4788   -4.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7695   -5.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7691   -5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4774   -6.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1874   -5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1843   -5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8966   -6.2414    0.0000 F   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
M  END

Alternative Forms

1. Parent:

   

   ALA2228061

   ---

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: 320.38

Molecular Weight (Monoisotopic): 320.0314

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 65.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.77

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