2-Amino-[1,2,4]triazolo[1,5-c]quinazoline-5(6H)-thione

ID: ALA4445820

Chembl Id: CHEMBL4445820

PubChem CID: 12675168

Max Phase: Preclinical

Molecular Formula: C9H7N5S

Molecular Weight: 217.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2c3ccccc3[nH]c(=S)n2n1

Standard InChI:  InChI=1S/C9H7N5S/c10-8-12-7-5-3-1-2-4-6(5)11-9(15)14(7)13-8/h1-4H,(H2,10,13)(H,11,15)

Standard InChI Key:  KDMAATNMAUOLFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4445820

   2-amino-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 217.26

Molecular Weight (Monoisotopic): 217.0422

AlogP: 1.52

#Rotatable Bonds: ┄

Polar Surface Area: 72.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.01

CX Basic pKa: ┄

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: -1.63

References

1. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE..  (2016)  Focused screening to identify new adenosine kinase inhibitors.,  24  (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026]

Source

Source(1):

• Scientific Literature