AZATADINE MALEATE


Trade Names	OPTIMINE
Synonyms	Azatadine dimaleate Azatadine maleate Lergocil NSC-759874 Optimine SCH 10649 SCH-10649
Status
Molecule Category	Mixture
UNII	F3Q391WTX7


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

Structure


InChI Key	SGHXFFAHXTZRQM-SPIKMXEPSA-N
Smiles	CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C20H22N2.2C4H4O4/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;25-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;21-2H,(H,5,6)(H,7,8)/b;2*2-1-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H30N2O8
Molecular Weight	522.55
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

Bioactivity

Mechanism of Action	Action	Reference
Histamine H1 receptor antagonist	ANTAGONIST	PubMed


Protein: Histamine H1 receptor Description: Histamine H1 receptor Organism : Homo sapiens P35367 ENSG00000196639

Cross References

Resources	Reference
ChEBI	2947
ChEMBL	CHEMBL3544908
FDA SRS	F3Q391WTX7
Guide to Pharmacology	7119
KEGG	C07774
PubChem	5281066
SureChEMBL	SCHEMBL450675
ZINC	ZINC00968337

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).