NICARDIPINE

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Synonyms
Status
Molecule Category Free-form
ATC C08CA04
UNII CZ5312222S
EPA CompTox DTXSID6023363

Structure

InChI Key ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Smiles COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChI
InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29N3O6
Molecular Weight 479.53
AlogP 3.68
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 111.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 560 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 378-660 - 280 -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 380-420 - - -
Enzyme Hydrolase
- - - - 32-81
Ion channel Voltage-gated ion channel Transient receptor potential channel
500 - - - -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 2.66-250 - 0.84 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - - 27.2
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 10.1-65.1
Transporter Electrochemical transporter
- - - - 10.1-65.1
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 950 - - 100
Unclassified protein
- - - - 0-88
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - - - 32-81
Homo sapiens
- 250-660 - 280 10.1-65.1
Mus musculus
500 - - - 22.7
Rattus norvegicus
- 0.026-2.66 - 0.84 15.9-70
Saccharomyces cerevisiae
- - - - 0-88
Staphylococcus aureus
- - - - 77.1
Sus scrofa
- 0.3 - - -

Related Entries

Cross References

Resources Reference
ChEBI 7550
ChEMBL CHEMBL1484
DrugBank DB00622
DrugCentral 1909
FDA SRS CZ5312222S
Human Metabolome Database HMDB0014760
Guide to Pharmacology 2559
KEGG C07264
PharmGKB PA450620
PubChem 4474
SureChEMBL SCHEMBL34277
CONTENTS