SILDENAFIL

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Synonyms
Status
Molecule Category Free-form
ATC G04BE03
UNII 3M7OB98Y7H
EPA CompTox DTXSID6023579

Structure

InChI Key BNRNXUUZRGQAQC-UHFFFAOYSA-N
Smiles CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChI
InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30N6O4S
Molecular Weight 474.59
AlogP 1.61
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 113.42
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1A
- 260-819 - - -
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1B
- 260-819 - - -
Enzyme Phosphodiesterase Phosphodiesterase 1 Phosphodiesterase 1C
- 260-819 - - -
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A
8.7-42 0.3-75 - 1.6-25 54.9-100
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6A
- 0.5-140 - 50 -
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6B
- 0.5-74 - 50 -
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6C
- 0.5-160 - 25-50 -
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6D
- 0.5-74 - 50 -
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6G
- 0.5-74 - 50 -
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6H
- 0.5-74 - 50 -
Enzyme
8.7-42 0.3-75 - 1.6-25 54.9-100
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - 199.53 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 22.2-45.9
Transporter Electrochemical transporter
- - - - 22.2-45.9
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- - - - 85
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 6-739 - - 98
Canis lupus familiaris
- 1-270 - - -
Gallus gallus
- 13 - - -
Homo sapiens
- 0.5-819 - 1.6-199.53 22.2-100
Oryctolagus cuniculus
7.9-269.15 1.78-100 - - 98.9
Rattus norvegicus
140 0.3-260 - 1.8 -
Staphylococcus aureus
- - - - 22.9
Trypanosoma brucei
- - - - 51.5

Related Entries

Cross References

Resources Reference
ChEBI 9139
ChEMBL CHEMBL192
DrugBank DB00203
DrugCentral 2441
FDA SRS 3M7OB98Y7H
Human Metabolome Database HMDB0005039
Guide to Pharmacology 4743
KEGG C07259
PDB VIA
PharmGKB PA451346
PubChem 135398744
SureChEMBL SCHEMBL1895
ZINC ZINC000019796168
CONTENTS