AZATADINE


Synonyms	Azatadine Optimine Trinalin
Status
Molecule Category	UNKNOWN
ATC	R06AX09
UNII	94Z39NID6C
EPA CompTox	DTXSID6022636


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

Structure


InChI Key	SEBMTIQKRHYNIT-UHFFFAOYSA-N
Smiles	CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChI	InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H22N2
Molecular Weight	290.41
AlogP	3.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	16.13
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand	None	3.9 nM

Related Entries

Cross References

Resources	Reference
ChEBI	2946
ChEMBL	CHEMBL946
DrugBank	DB00719
DrugCentral	268
FDA SRS	94Z39NID6C
Human Metabolome Database	HMDB0014857
Guide to Pharmacology	7119
KEGG	C07774
PharmGKB	PA164747157
PubChem	19861
SureChEMBL	SCHEMBL3721
ZINC	ZINC000000968337

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).