5-(2-Chlorophenyl)benzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol

ID: ALA4524434

Chembl Id: CHEMBL4524434

PubChem CID: 155520128

Max Phase: Preclinical

Molecular Formula: C17H9ClN4S2

Molecular Weight: 368.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Sc1nnc2c3c(nc(-c4ccccc4Cl)n12)sc1ccccc13

Standard InChI:  InChI=1S/C17H9ClN4S2/c18-11-7-3-1-5-9(11)14-19-16-13(15-20-21-17(23)22(14)15)10-6-2-4-8-12(10)24-16/h1-8H,(H,21,23)

Standard InChI Key:  HTIGLPOMZQFZIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4524434

   ---

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: 368.87

Molecular Weight (Monoisotopic): 367.9957

AlogP: 5.10

#Rotatable Bonds: 1

Polar Surface Area: 43.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.66

CX Basic pKa: 0.46

CX LogP: 4.35

CX LogD: 4.16

Aromatic Rings: 5

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: -2.00

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