TRELANSERIN


Synonyms	SL-650472 SL65.0472 Sl650472 Trelanserin
Status
Molecule Category	UNKNOWN
UNII	QUD44MBL5S
EPA CompTox	DTXSID2047355


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

Structure


InChI Key	JDLYOFUDIKMYBL-UHFFFAOYSA-N
Smiles	NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21
InChI	InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H24FN5O2S
Molecular Weight	465.55
AlogP	2.6
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	84.46
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 1b (5-HT1b) receptor antagonist	ANTAGONIST	PubMed PubMed


Protein: Serotonin 1b (5-HT1b) receptor Description: 5-hydroxytryptamine receptor 1B Organism : Homo sapiens P28222 ENSG00000135312











Protein: Serotonin 2a (5-HT2a) receptor Description: 5-hydroxytryptamine receptor 2A Organism : Homo sapiens P28223 ENSG00000102468

Cross References

Resources	Reference
ChEMBL	CHEMBL3183740
FDA SRS	QUD44MBL5S
PubChem	9869105
SureChEMBL	SCHEMBL1774264
ZINC	ZINC000000602552

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).