CHLORTHALIDONE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII Q0MQD1073Q
EPA CompTox DTXSID4022812

Structure

InChI Key JIVPVXMEBJLZRO-UHFFFAOYSA-N
Smiles NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChI
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11ClN2O4S
Molecular Weight 338.77
AlogP 0.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 109.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Thiazide-sensitive sodium-chloride cotransporter inhibitor INHIBITOR DOI DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- - - 2.8-917 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 62.41-67.04
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 62.41-67.04
Homo sapiens
- - - 2.8-917 -
Mus musculus
- - - 15 -

Cross References

Resources Reference
ChEBI 3654
ChEMBL CHEMBL1055
DrugBank DB00310
DrugCentral 625
FDA SRS Q0MQD1073Q
Human Metabolome Database HMDB0014455
Guide to Pharmacology 7147
PharmGKB PA448970
PubChem 2732
SureChEMBL SCHEMBL26234
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