6-phenyl-3-(pyridin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

ID: ALA1209368

Chembl Id: CHEMBL1209368

Cas Number: 133847-07-1

PubChem CID: 848663

Max Phase: Preclinical

Molecular Formula: C14H9N5S

Molecular Weight: 279.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nn3c(-c4ccncc4)nnc3s2)cc1

Standard InChI:  InChI=1S/C14H9N5S/c1-2-4-11(5-3-1)13-18-19-12(16-17-14(19)20-13)10-6-8-15-9-7-10/h1-9H

Standard InChI Key:  OWZGPSNRSCNSRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1209368

   1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-phenyl-3-(4-pyridinyl)-

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: 279.33

Molecular Weight (Monoisotopic): 279.0579

AlogP: 2.91

#Rotatable Bonds: 2

Polar Surface Area: 55.97

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.28

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -2.38

References

1. Gilani SJ, Khan SA, Siddiqui N..  (2010)  Synthesis and pharmacological evaluation of condensed heterocyclic 6-substituted 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole and 1,3,4-oxadiazole derivatives of isoniazid.,  20  (16): [PMID:20643545] [10.1016/j.bmcl.2010.06.125]

2. Kamel MM, Megally Abdo NY..  (2014)  Synthesis of novel 1,2,4-triazoles, triazolothiadiazines and triazolothiadiazoles as potential anticancer agents.,  86  [PMID:25147148] [10.1016/j.ejmech.2014.08.047]

Source

Source(1):

• Scientific Literature