mofegiline   Click here for help

GtoPdb Ligand ID: 9754

Synonyms: MDL 72974 | MDL-72,974 | MDL-72974A
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Mofegiline was originally identified as a monoamine oxidase B inhibitor [2-3]. Subsequently it has also been identified as an allylamine type irreversible, mechanism-based inhibitor of SSAO/VAP-1 enzyme activity [1,4]. It has antiinflammatory effects in vitro and in vivo. However mofegiline lacks the selectivity exhibited by more recently developed inhibitors such as PXS-4681A.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 26.02
Molecular weight 197.1
XLogP 2.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC(=CF)CCc1ccc(cc1)F
Isomeric SMILES NC/C(=C/F)/CCc1ccc(cc1)F
InChI InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+
InChI Key VXLBSYHAEKDUSU-JXMROGBWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine
International Nonproprietary Names Click here for help
INN number INN
7058 mofegiline
Synonyms Click here for help
MDL 72974 | MDL-72,974 | MDL-72974A
Database Links Click here for help
BindingDB Ligand 50246766
CAS Registry No. 119386-96-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL489079
GtoPdb PubChem SID 354702227
PubChem CID 6437850
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