REPINOTAN


Synonyms	Repinotan
Status
Molecule Category	UNKNOWN
UNII	05PB82Z52L
EPA CompTox	DTXSID80162857


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

Structure


InChI Key	YGYBFMRFXNDIPO-QGZVFWFLSA-N
Smiles	O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2ccccc2O1
InChI	InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H24N2O4S
Molecular Weight	400.5
AlogP	2.59
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	75.71
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	28.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 1a (5-HT1a) receptor agonist	AGONIST	PubMed


Protein: Serotonin 1a (5-HT1a) receptor Description: 5-hydroxytryptamine receptor 1A Organism : Homo sapiens P08908 ENSG00000178394

Cross References

Resources	Reference
ChEMBL	CHEMBL1614652
DrugBank	DB06506
FDA SRS	05PB82Z52L
Guide to Pharmacology	95
PubChem	198757
SureChEMBL	SCHEMBL678644
ZINC	ZINC000001552489

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).