VERAPAMIL

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Synonyms
Status
Molecule Category Free-form
ATC C08DA01
UNII CJ0O37KU29
EPA CompTox DTXSID9041152

Structure

InChI Key SGTNSNPWRIOYBX-UHFFFAOYSA-N
Smiles COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChI
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H38N2O4
Molecular Weight 454.61
AlogP 5.09
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 63.95
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2B Cytochrome P450 2B6
- - - - 10
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 11 - - 51
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 10-530 - - 91
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 3.7-940 - 1.4-58 -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 74.4
Membrane receptor
- 1.4 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -62.6-40.3
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 86.4
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC43 family of large neutral amino acid transporters
- - - - 82.7
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
120-503 2.97-810 - 300 20-129
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- - - - 50-100
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
900 - - - -
Transporter
120-503 2.97-810 - 300 20-129
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 204.43 - - 50-93
Cavia porcellus
610-610 35-940 - - 0.25-100
Cricetulus griseus
- 200-560 - - -
Felis catus
- 150 - - -
Homo sapiens
245-900 0.25-900 - - -66.4-129
Mus musculus
- 47.85 - - 11.2-19.6
Oryctolagus cuniculus
- 60.2-300 10 - 67.5-100
Plasmodium falciparum
- 653-800 - - -
Plasmodium falciparum Dd2
- - - - 74
Plasmodium yoelii
- - - - 100-100
Rattus norvegicus
30.9-890 10-481 6.918 58 32-95

Related Entries

Cross References

Resources Reference
CAS NUMBER 52-53-9
ChEBI 77733
ChEMBL CHEMBL6966
DrugBank DB00661
DrugCentral 2815
FDA SRS CJ0O37KU29
Human Metabolome Database HMDB0001850
Guide to Pharmacology 2406
KEGG C07188
PharmGKB PA451868
PubChem 2520
SureChEMBL SCHEMBL16742
CONTENTS