AMLODIPINE

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Synonyms
Status
Molecule Category Free-form
ATC C08CA01
UNII 1J444QC288
EPA CompTox DTXSID7022596

Structure

InChI Key HTIQEAQVCYTUBX-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChI
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25ClN2O5
Molecular Weight 408.88
AlogP 2.27
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 99.88
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 28.0

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
- - - - 42
Ion channel Voltage-gated ion channel Potassium channels Two-pore domain potassium channel
- 400-430 - - -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 570 - 2 -
Transporter Electrochemical transporter
- - - - 60.6
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - - 52.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 430 - - -
Cavia porcellus
- 570 - - -
Homo sapiens
- 2-400 - - 42-52.8
Oryctolagus cuniculus
- 3 - - -
Rattus norvegicus
- 2.5-7.943 - 2 -
Staphylococcus aureus
- - - - 60.6

Related Entries

Cross References

Resources Reference
ChEBI 2668
ChEMBL CHEMBL1491
DrugBank DB00381
DrugCentral 183
FDA SRS 1J444QC288
Human Metabolome Database HMDB0005018
Guide to Pharmacology 6981
KEGG C06825
PharmGKB PA448388
PubChem 2162
SureChEMBL SCHEMBL26478
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