LECOZOTAN


Synonyms	Lecozotan
Status
Molecule Category	UNKNOWN
UNII	48854OTZ5E


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

Structure


InChI Key	NRPQELCNMADTOZ-OAQYLSRUSA-N
Smiles	C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChI	InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H29N5O3
Molecular Weight	483.57
AlogP	3.58
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	81.93
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity
Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells	Homo sapiens	1.6 nM
In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells	Homo sapiens	42.0 nM
In vitro antagonism of 8-OH-DPAT inhibition of forskolin-induced cAMP production in CHO cells expressing 5-HT1A receptor	Homo sapiens	25.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL372205
DrugBank	DB12540
FDA SRS	48854OTZ5E
PubChem	10116877
SureChEMBL	SCHEMBL2881511

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).