DILTIAZEM

Search structure
Synonyms:
Status: Approved (1982)
Entry Type: Small molecule
Molecule Category: Parent
ATC: C05AE03
UNII: EE92BBP03H

Structure
InChI Key HSUGRBWQSSZJOP-RTWAWAEBSA-N
Smile 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
Hydrogen Bond Donor 0.0
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
- 100-100000 - 100-2200 -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 17300-17378 - - -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 36-2600 - 16-85 16
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 45000 - - 36
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 3
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 12400 - - 66
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 42658-61660 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hemorrhoids 4 D006484 ClinicalTrials
Coronary Disease 3 D003327 ClinicalTrials
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Reperfusion Injury 3 D015427 ClinicalTrials
Heart Failure 3 D006333 ClinicalTrials
Atrial Fibrillation 3 D001281 ClinicalTrials
Atherosclerosis 3 D050197 ClinicalTrials
Myocardial Ischemia 3 D017202 ClinicalTrials
Hypercholesterolemia 3 D006937 ClinicalTrials
Hypertension 3 D006973 ClinicalTrials
Diabetes Mellitus, Type 2 3 D003924 ClinicalTrials
Fissure in Ano 2 D005401 ClinicalTrials
Influenza, Human 2 D007251 ClinicalTrials
Cardiomyopathy, Hypertrophic 2 D002312 ClinicalTrials
Anus Diseases 2 D001004 ClinicalTrials
Metabolic Syndrome 1 D024821 ClinicalTrials
Substance-Related Disorders 1 D019966 ClinicalTrials
Constipation 1 D003248 ClinicalTrials
Thrombosis 1 D013927 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Hypotension 0 D007022 ClinicalTrials

Related Entries

Scaffolds

Salt
Salt

Cross References

Resources Reference
CAS NUMBER 42399-41-7
ChEBI 101278
ChEMBL CHEMBL23
DrugBank DB00343
DrugCentral 897
EPA CompTox DTXSID9022940
FDA SRS EE92BBP03H
Human Metabolome Database HMDB0014487
Guide to Pharmacology 2298
KEGG C06958
PDB C9F
PharmGKB PA449334
PubChem 39186
SureChEMBL SCHEMBL17776
ZINC ZINC000000621893
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