BUTENAFINE


Synonyms	Butenafine Mentax Mentax-TC
Status
Molecule Category	UNKNOWN
ATC	D01AE23
UNII	91Y494NL0X
EPA CompTox	DTXSID7040657


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

Structure


InChI Key	ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Smiles	CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChI	InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H27N
Molecular Weight	317.48
AlogP	5.77
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	3.24
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)	None	750.0 nM
DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)	Rattus norvegicus	254.7 nM	DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)	Rattus norvegicus	156.7 nM
DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)	None	300.0 nM

Cross References

Resources	Reference
ChEBI	3238
ChEMBL	CHEMBL990
DrugBank	DB01091
DrugCentral	444
FDA SRS	91Y494NL0X
Human Metabolome Database	HMDB0015223
KEGG	C08067
PharmGKB	PA164745478
PubChem	2484
SureChEMBL	SCHEMBL65526
ZINC	ZINC000001530975

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).