PF-00489791


Synonyms	PF-489,791 Pf-00489791 UK-489,791
Status
Molecule Category	UNKNOWN
UNII	2S27T3DSZ3


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	ZUHZNKJIJDAJFD-UHFFFAOYSA-N
Smiles	CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c21
InChI	InChI=1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H28N8O4S
Molecular Weight	476.56
AlogP	1.46
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	144.23
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Phosphodiesterase 5A inhibitor	INHIBITOR	Other PubMed PubMed


Protein: Phosphodiesterase 5A Description: cGMP-specific 3',5'-cyclic phosphodiesterase Organism : Homo sapiens O76074 ENSG00000138735

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 5 Phosphodiesterase 5A	-	1	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of PDE5 (unknown origin)	Homo sapiens	0.5012 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4210847
DrugBank	DB11736
FDA SRS	2S27T3DSZ3
Guide to Pharmacology	8377
PubChem	11465695
SureChEMBL	SCHEMBL331279

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).