METHANTHELINE


Synonyms	Methantheline Methantheline cation Methantheline ion Methanthelinium
Status
Molecule Category	Free-form
ATC	A03AB07
UNII	36EI79TX7I
EPA CompTox	DTXSID7046964


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

Structure


InChI Key	GZHFODJQISUKAY-UHFFFAOYSA-N
Smiles	CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
InChI	InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H26NO3+
Molecular Weight	340.44
AlogP	3.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Related Entries

Cross References

Resources	Reference
ChEBI	6817
ChEMBL	CHEMBL1201264
DrugBank	DB00940
DrugCentral	1736
FDA SRS	36EI79TX7I
Human Metabolome Database	HMDB0015075
KEGG	C07849
PharmGKB	PA164747037
PubChem	4097
SureChEMBL	SCHEMBL77917
ZINC	ZINC000001530932

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).