Structure

InChI Key ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Smiles Cl.NNc1nncc2ccccc12
InChI
InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9ClN4
Molecular Weight 196.64
AlogP 0.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.83
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 12.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 75
Cricetulus griseus
- - - - 87.74-115.08
Rattus norvegicus
450 - - - 20

Cross References

Resources Reference
CAS NUMBER 304-20-1
ChEBI 31672
ChEMBL CHEMBL542541
FDA SRS FD171B778Y
PubChem 9351
SureChEMBL SCHEMBL36271