SID861680

ID: ALA1460271

Chembl Id: CHEMBL1460271

Cas Number: 56400-87-4

PubChem CID: 662914

Max Phase: Preclinical

Molecular Formula: C15H11N5S

Molecular Weight: 293.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1

Standard InChI:  InChI=1S/C15H11N5S/c1-2-4-11(5-3-1)13-10-21-15-18-17-14(20(15)19-13)12-6-8-16-9-7-12/h1-9H,10H2

Standard InChI Key:  IRYVSWYPAKNUCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1460271

   6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

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: 293.36

Molecular Weight (Monoisotopic): 293.0735

AlogP: 2.70

#Rotatable Bonds: 2

Polar Surface Area: 55.96

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. 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]

4. Li Z, Bai X, Deng Q, Zhang G, Zhou L, Liu Y, Wang J, Wang Y..  (2017)  Preliminary SAR and biological evaluation of antitubercular triazolothiadiazine derivatives against drug-susceptible and drug-resistant Mtb strains.,  25  (1): [PMID:27810439] [10.1016/j.bmc.2016.10.027]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays