PROBENECID

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC M04AB01
UNII PO572Z7917
EPA CompTox DTXSID9021188

Structure

InChI Key DBABZHXKTCFAPX-UHFFFAOYSA-N
Smiles CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChI
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19NO4S
Molecular Weight 285.36
AlogP 2.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 74.68
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Solute carrier family 22 member 11 inhibitor INHIBITOR PubMed PubMed PubMed PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- - - 360-431 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 22-89.44
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - -8.9-96.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 81.99-89.44
Homo sapiens
- - - 360-431 -8.9-96.2

Target Conservation

Protein: Solute carrier family 22 member 6
Description: Solute carrier family 22 member 6
Organism : Homo sapiens
Q4U2R8 ENSG00000197901
Protein: Solute carrier family 22 member 8
Description: Organic anion transporter 3
Organism : Homo sapiens
Q8TCC7 ENSG00000149452
Protein: Solute carrier family 22 member 11
Description: Solute carrier family 22 member 11
Organism : Homo sapiens
Q9NSA0 ENSG00000168065

Cross References

Resources Reference
CAS NUMBER 57-66-9
ChEBI 8426
ChEMBL CHEMBL897
DrugBank DB01032
DrugCentral 2268
FDA SRS PO572Z7917
Human Metabolome Database HMDB0015166
Guide to Pharmacology 4357
KEGG C07372
PharmGKB PA451106
PubChem 4911
SureChEMBL SCHEMBL3663
ZINC ZINC000000001982
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