BENZTROPINE MESYLATE

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Search structure


Trade Names	BENZTROPINE MESYLATE COGENTIN
Synonyms	Benzatropine mesilate Benztropine mesilate Benztropine mesylate Benztropine methanesulfonate Cogentin NSC-169913
Status
Molecule Category	Salt-form
UNII	WMJ8TL7510
EPA CompTox	DTXSID0045096
Parent Compound:	BENZTROPINE


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

Structure


InChI Key	CPFJLLXFNPCTDW-BWSPSPBFSA-N
Smiles	CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChI	InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H29NO4S
Molecular Weight	403.54
AlogP	4.42
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	12.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	23.0

Bioactivity

Mechanism of Action	Action	Reference
Muscarinic acetylcholine receptor M1 antagonist	ANTAGONIST	ISBN FDA


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

Assay Description	Organism	Bioactivity	Reference
Anticataleptic activity in albino Wistar rat assessed as inhibition of perphenazine-induced catatonia at 2 mg/kg, ip preincubated for 15 mins followed by perphenazine challenge measured at 3 hrs relative to control	Rattus norvegicus	19.0 %
Anticataleptic activity in albino Wistar rat assessed as inhibition of perphenazine-induced catatonia at 2 mg/kg, ip preincubated for 15 mins followed by perphenazine challenge measured at 2 hrs relative to control	Rattus norvegicus	27.0 %
Anticataleptic activity in albino Wistar rat assessed as inhibition of perphenazine-induced catatonia at 2 mg/kg, ip preincubated for 15 mins followed by perphenazine challenge measured at 0.5 hrs relative to control	Rattus norvegicus	60.0 %
Anticataleptic activity in albino Wistar rat assessed as inhibition of perphenazine-induced catatonia at 2 mg/kg, ip preincubated for 15 mins followed by perphenazine challenge measured at 1 hr relative to control	Rattus norvegicus	56.0 %

Cross References

Resources	Reference
ChEBI	3049
ChEMBL	CHEMBL1200383
FDA SRS	WMJ8TL7510
KEGG	D07511
SureChEMBL	SCHEMBL41808
ZINC	ZINC00968360

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).