AZELNIDIPINE

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Synonyms
Status
Molecule Category UNKNOWN
UNII PV23P19YUG
EPA CompTox DTXSID3020120

Structure

InChI Key ZKFQEACEUNWPMT-UHFFFAOYSA-N
Smiles CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChI
InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H34N4O6
Molecular Weight 582.66
AlogP 4.69
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 137.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Bioactivity

Mechanism of Action Action Reference
Voltage-gated L-type calcium channel blocker BLOCKER PubMed PubMed PubMed PubMed
Protein: Voltage-gated L-type calcium channel
Description: Voltage-dependent L-type calcium channel subunit alpha-1F
Organism : Homo sapiens
O60840 ENSG00000102001
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
Assay Description Organism Bioactivity Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 1.13 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.656 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.13 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.13 %

Related Entries

Cross References

Resources Reference
ChEBI 31247
ChEMBL CHEMBL1275868
DrugBank DB09230
DrugCentral 272
FDA SRS PV23P19YUG
PubChem 65948
SureChEMBL SCHEMBL49021
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