PAPAVERINE

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Synonyms
Status
Molecule Category Free-form
ATC A03AD01 G04BE02
UNII DAA13NKG2Q
EPA CompTox DTXSID4023418

Structure

InChI Key XQYZDYMELSJDRZ-UHFFFAOYSA-N
Smiles COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChI
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21NO4
Molecular Weight 339.39
AlogP 3.86
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 49.81
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 46.4-88.2
Enzyme Phosphodiesterase Phosphodiesterase 10 Phosphodiesterase 10A
- 17-210 - - 16-94
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3A
- 284-917 - 279 -
Enzyme Phosphodiesterase Phosphodiesterase 3 Phosphodiesterase 3B
- - - 417 -
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 11-56
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 66.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 11-56
Homo sapiens
- 17-550 - 279-417 16-94
Rattus norvegicus
- 0.059-420 - 17 -

Related Entries

Cross References

Resources Reference
ChEBI 28241
ChEMBL CHEMBL19224
DrugBank DB01113
DrugCentral 2056
FDA SRS DAA13NKG2Q
Human Metabolome Database HMDB0015245
KEGG C06533
PDB EV1
PharmGKB PA164745550
PubChem 4680
SureChEMBL SCHEMBL34702
ZINC ZINC000000056555
CONTENTS