AMP579


Synonyms	Amp579 RPR-100579
Status
Molecule Category	UNKNOWN


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

Structure


InChI Key	CKQOOYMMAAPDKH-NXKGBEFYSA-N
Smiles	CCNC(=O)[C@H]1CC(n2ccc3c(NC(CC)Cc4sccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChI	InChI=1S/C22H28ClN5O3S/c1-3-12(9-17-15(23)6-8-32-17)27-20-13-5-7-28(21(13)26-11-25-20)16-10-14(18(29)19(16)30)22(31)24-4-2/h5-8,11-12,14,16,18-19,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,26,27)/t12?,14-,16?,18+,19-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H28ClN5O3S
Molecular Weight	478.02
AlogP	3.0
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	112.3
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Adenosine A1 receptor agonist	AGONIST	PubMed


Protein: Adenosine A2a receptor Description: Adenosine receptor A2a Organism : Homo sapiens P29274 ENSG00000128271












Protein: Adenosine A1 receptor Description: Adenosine receptor A1 Organism : Homo sapiens P30542 ENSG00000163485

Cross References

Resources	Reference
ChEMBL	CHEMBL3545163

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).