Structure

InChI Key PYZRQGJRPPTADH-UHFFFAOYSA-N
Smiles Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChI
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl2N5
Molecular Weight 256.1
AlogP 2.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 90.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

Mechanism of Action Action Reference
Sodium channel alpha subunit blocker BLOCKER PubMed PubMed PubMed DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 4.1-54
Mus musculus
- - - - 71
Rattus norvegicus
- - - - 33

Target Conservation

Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 1 subunit alpha

Organism : Homo sapiens

P35498 ENSG00000144285
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 4 subunit alpha

Organism : Homo sapiens

P35499 ENSG00000007314
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 5 subunit alpha

Organism : Homo sapiens

Q14524 ENSG00000183873
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 9 subunit alpha

Organism : Homo sapiens

Q15858 ENSG00000169432
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 2 subunit alpha

Organism : Homo sapiens

Q99250 ENSG00000136531
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 3 subunit alpha

Organism : Homo sapiens

Q9NY46 ENSG00000153253
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 11 subunit alpha

Organism : Homo sapiens

Q9UI33 ENSG00000168356
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 8 subunit alpha

Organism : Homo sapiens

Q9UQD0 ENSG00000196876
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 10 subunit alpha

Organism : Homo sapiens

Q9Y5Y9 ENSG00000185313

Environmental Exposure

Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia
Slovenia
Sweden

Cross References

Resources Reference
ChEBI 6367
ChEMBL CHEMBL741
DrugBank DB00555
DrugCentral 1540
FDA SRS U3H27498KS
Human Metabolome Database HMDB0014695
Guide to Pharmacology 2622
KEGG D00354
PharmGKB PA450164
PubChem 3878
SureChEMBL SCHEMBL35439
ZINC ZINC000000013156