Structure

InChI Key BZKPWHYZMXOIDC-UHFFFAOYSA-N
Smile CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChI
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6N4O3S2
Molecular Weight 222.25
AlogP -0.86
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 115.04
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Carbonic anhydrase II inhibitor PubMed
Primary Target
carbonic anhydrase 7
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 21000 88
Enzyme Lyase
- 3-8300 3-46 0-74000 13-100
Enzyme
- 3-8300 3-46 0-74000 13-100
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 85

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Failure 4 D006333 ClinicalTrials
Pseudotumor Cerebri 3 D011559 ClinicalTrials
Hydrocephalus, Normal Pressure 3 D006850 ClinicalTrials
Carcinoma, Hepatocellular 3 D006528 ClinicalTrials
Apnea 3 D001049 ClinicalTrials
Status Epilepticus 2 D013226 ClinicalTrials
Chronic Pain 2 D059350 ClinicalTrials
Helicobacter Infections 2 D016481 ClinicalTrials
Stroke 2 D020521 ClinicalTrials
Cysticercosis 2 D003551 ClinicalTrials
Landau-Kleffner Syndrome 2 D018887 ClinicalTrials
Sleep Apnea, Obstructive 2 D020181 ClinicalTrials
Kidney Diseases 2 D007674 ClinicalTrials
Macular Edema 2 D008269 ClinicalTrials
Hypertension, Pulmonary 2 D006976 ClinicalTrials
Multiple Sclerosis 2 D009103 ClinicalTrials
Schizophrenia 1 D012559 ClinicalTrials
Small Cell Lung Carcinoma 1 D055752 ClinicalTrials
Andersen Syndrome 1 D050030 ClinicalTrials
Hypotension, Orthostatic 1 D007024 ClinicalTrials

Related Entries

Salt

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
15.62
General disorders and administration site conditions
13.21
Injury, poisoning and procedural complications
11.43
Eye disorders
7.44
Gastrointestinal disorders
7.1
Musculoskeletal and connective tissue disorders
6.55
Psychiatric disorders
5.27
Skin and subcutaneous tissue disorders
4.48
Vascular disorders
4.04
Renal and urinary disorders
3.99
Investigations
3.45
Metabolism and nutrition disorders
3.4
Cardiac disorders
3.06
Respiratory, thoracic and mediastinal disorders
2.91
Immune system disorders
2.56

Cross References

Resources Reference
CAS NUMBER 59-66-5
ChEBI 27690
ChEMBL CHEMBL20
DrugBank DB00819
DrugCentral 56
EPA CompTox DTXSID7022544
FDA SRS O3FX965V0I
Human Metabolome Database HMDB0014957
Guide to Pharmacology 6792
KEGG C06805
PDB AZM
PharmGKB PA448018
PubChem 1986
SureChEMBL SCHEMBL23219
ZINC ZINC000003813042