Structure

InChI Key INJOMKTZOLKMBF-UHFFFAOYSA-N
Smile N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChI
InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl2N3O
Molecular Weight 246.1
AlogP 1.55
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 78.97
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 15.0

Pharmacology

Primary Target
α2A-adrenoceptor
α2B-adrenoceptor
α2C-adrenoceptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- - - 19 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Tourette Syndrome 3 D005879 ClinicalTrials
Alzheimer Disease 3 D000544 ClinicalTrials
Delirium 3 D003693 ClinicalTrials
Stroke 2 D020521 ClinicalTrials
Smoking Cessation 2 D016540 ClinicalTrials
Tobacco Use Disorder 2 D014029 ClinicalTrials
Alcohol Drinking 2 D000428 ClinicalTrials
Cocaine-Related Disorders 2 D019970 ClinicalTrials
Schizotypal Personality Disorder 2 D012569 ClinicalTrials
Attention Deficit Disorder with Hyperactivity 2 D001289 ClinicalTrials
Alcoholism 2 D000437 ClinicalTrials
Substance-Related Disorders 2 D019966 ClinicalTrials
Trigeminal Neuralgia 2 D014277 ClinicalTrials
Stress Disorders, Post-Traumatic 1 D013313 ClinicalTrials
Marijuana Abuse 1 D002189 ClinicalTrials

Related Entries

Salt

Cross References

Resources Reference
CAS NUMBER 29110-47-2
ChEBI 5558
ChEMBL CHEMBL862
DrugBank DB01018
DrugCentral 1343
EPA CompTox DTXSID9046944
FDA SRS 30OMY4G3MK
Human Metabolome Database HMDB0015153
Guide to Pharmacology 522
KEGG C07037
PharmGKB PA449825
PubChem 3519
SureChEMBL SCHEMBL35094
ZINC ZINC000003872738