NIMODIPINE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C08CA06
UNII 57WA9QZ5WH
EPA CompTox DTXSID5023370

Structure

InChI Key UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Smiles COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChI
InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N2O7
Molecular Weight 418.45
AlogP 2.97
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 117.0
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Mineralocorticoid receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Auxiliary transport protein Calcium channel auxiliary subunit alpha2delta family
- - - - 25
Auxiliary transport protein Calcium channel auxiliary subunit beta family
- - - - 25
Auxiliary transport protein Calcium channel auxiliary subunit gamma family
- - - - 25
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 85
Ion channel Voltage-gated ion channel Transient receptor potential channel
800 - - - -
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 110-300 - - 25-49.62
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
- - - - 67.5
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2
390 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 37.85-64.8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 14.9-300 - - -
Cricetulus griseus
- - - - 37.85-64.8
Homo sapiens
390 110 - - 25-67.5
Mus musculus
800 - - - 48-100
Oryctolagus cuniculus
520 - - - -
Rattus norvegicus
- 8 690 - 12.29-100

Target Conservation

Protein: Voltage-gated L-type calcium channel
Description: Voltage-dependent L-type calcium channel subunit alpha-1F
Organism : Homo sapiens
O60840 ENSG00000102001
Protein: Mineralocorticoid receptor
Description: Mineralocorticoid receptor
Organism : Homo sapiens
P08235 ENSG00000151623
Protein: Voltage-gated L-type calcium channel
Description: Voltage-dependent L-type calcium channel subunit alpha-1D
Organism : Homo sapiens
Q01668 ENSG00000157388
Protein: Voltage-gated L-type calcium channel
Description: Voltage-dependent L-type calcium channel subunit alpha-1S
Organism : Homo sapiens
Q13698 ENSG00000081248
Protein: Voltage-gated L-type calcium channel
Description: Voltage-dependent L-type calcium channel subunit alpha-1C
Organism : Homo sapiens
Q13936 ENSG00000151067

Related Entries

Cross References

Resources Reference
ChEBI 7575
ChEMBL CHEMBL1428
DrugBank DB00393
DrugCentral 1937
FDA SRS 57WA9QZ5WH
Human Metabolome Database HMDB0014537
Guide to Pharmacology 2523
KEGG C07267
PharmGKB PA450633
PubChem 4497
SureChEMBL SCHEMBL34041
ZINC ZINC19632718
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