DILTIAZEM

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC C05AE03 C08DB01
UNII EE92BBP03H
EPA CompTox DTXSID9022940

Structure

InChI Key HSUGRBWQSSZJOP-RTWAWAEBSA-N
Smiles COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChI
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N2O4S
Molecular Weight 414.53
AlogP 3.37
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 59.08
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 100-100 - 100-500 -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 36-760 - 16-380 16
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 36.2
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -9.1-4.1
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 65.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- - - - 96
Cavia porcellus
9.333-790 59-630 41.69-380 380 36.2-98
Cricetulus griseus
- 760-980 - - -
Homo sapiens
- 100-100 - 100-500 -9.1-65.5
Oryctolagus cuniculus
- 210-210 19.95 - -
Plasmodium yoelii
- - - - 12.5-29
Rattus norvegicus
- 36-352 38.02-38.02 16-280 16

Environmental Exposure

Environmental Exposure Map
Countries
Czech Republic
Germany
Slovakia
Slovenia
USA

Cross References

Resources Reference
ChEBI 101278
ChEMBL CHEMBL23
DrugBank DB00343
DrugCentral 897
FDA SRS EE92BBP03H
Human Metabolome Database HMDB0014487
Guide to Pharmacology 2298
KEGG C06958
PDB C9F
PharmGKB PA449334
PubChem 39186
SureChEMBL SCHEMBL17776
ZINC ZINC000000621893
CONTENTS