PIROMELATINE


Synonyms	NEU-P-11 NEU-P11 Neu-p11 Piromelatine
Status
Molecule Category	UNKNOWN
UNII	S3UN2146K9
EPA CompTox	DTXSID90241566


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

Structure


InChI Key	PNTNBIHOAPJYDB-UHFFFAOYSA-N
Smiles	COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1
InChI	InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H16N2O4
Molecular Weight	312.33
AlogP	2.1
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	84.33
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
Melatonin receptor agonist	AGONIST	PubMed


Protein: Melatonin receptor Description: Melatonin receptor type 1A Organism : Homo sapiens P48039 ENSG00000168412











Protein: Melatonin receptor Description: Melatonin receptor type 1B Organism : Homo sapiens P49286 ENSG00000134640

Cross References

Resources	Reference
ChEMBL	CHEMBL4297523
DrugBank	DB12288
FDA SRS	S3UN2146K9
PubChem	24815904
SureChEMBL	SCHEMBL8235551

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).