TRIDIHEXETHYL CHLORIDE


Trade Names	PATHILON
Synonyms	Pathilon Tridihexethyl chloride
Status
Molecule Category	Salt-form
UNII	25YK75CYMX
EPA CompTox	DTXSID4023701


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

Structure


InChI Key	XJGONMZLEDGBRM-UHFFFAOYSA-M
Smiles	CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]
InChI	InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H36ClNO
Molecular Weight	353.98
AlogP	4.72
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
Muscarinic acetylcholine receptor M1 antagonist	ANTAGONIST	ISBN PubMed Wikipedia


Protein: Muscarinic acetylcholine receptor M1 Description: Muscarinic acetylcholine receptor M1 Organism : Homo sapiens P11229 ENSG00000168539










Protein: Muscarinic acetylcholine receptor M3 Description: Muscarinic acetylcholine receptor M3 Organism : Homo sapiens P20309 ENSG00000133019

Cross References

Resources	Reference
ChEBI	9703
ChEMBL	CHEMBL1200771
FDA SRS	25YK75CYMX
PubChem	20298
SureChEMBL	SCHEMBL100471

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).