mofegiline - Moligand™ , Inhibitor of amine oxidase copper containing 3;Inhibitor of Monoamine oxidase B, CAS No.119386-96-8, Inhibitor of amine oxidase copper containing 3;Inhibitor of Monoamine oxidase B

CAS: 119386-96-8 Cat. No.: M611981

GRADE & PURITY Moligand™

Synonyms

(e)-2-(4-fluorophenethyl)-3-fluoroallylamine | Mofegiline [INN] | BDBM50246766 | MDL-72,974 | SCHEMBL1295041 | (2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine | (E)-1-amino-2-(fluoromethylene)-4-(p-fluorophenyl)butane | 1FMJ6D8Y1B | Benzenebuta

Storage

Room temperature

Specifications

Synonyms

(e)-2-(4-fluorophenethyl)-3-fluoroallylamine | Mofegiline [INN] | BDBM50246766 | MDL-72, 974 | SCHEMBL1295041 | (2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine | (E)-1-amino-2-(fluoromethylene)-4-(p-fluorophenyl)butane | 1FMJ6D8Y1B | Benzenebuta

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of amine oxidase copper containing 3;Inhibitor of Monoamine oxidase B

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CCC(=CF)CN)F
• IUPAC Name: (2E)-2-(fluoromethylidene)-4-(4-fluorophenyl)butan-1-amine
• InChIKey: VXLBSYHAEKDUSU-JXMROGBWSA-N
• 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+
• Isomeric SMILES: C1=CC(=CC=C1CC/C(=C\F)/CN)F
• Alternate CAS: 119386-96-8
• MeSH Entry Terms: 4-fluoro-beta-(fluoromethylene)benzenebutanamine;MDL 72974;MDL-72,974;MDL-72974A;mofegiline
• Reaxy-Rn: 6137537
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6137537&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Fluorobenzenes Aryl fluorides Vinyl fluorides Fluoroalkenes Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Organonitrogen compound - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AOC3 Tchem Membrane primary amine oxidase (2 Activities)

Discover Target: AOC3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOB Tclin Amine oxidase [flavin-containing] B (4 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AOC1 Tchem Diamine oxidase (68 Activities)

Discover Target: AOC1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AOC2 Tchem Retina-specific amine oxidase, copper containing (42 Activities)

Discover Target: AOC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DAO Tchem D-amino-acid oxidase (802 Activities)

Discover Target: DAO

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AOC3 Amine oxidase, copper containing (44 Activities)

Discover Target: AOC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 197.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 197.102 Da
• Monoisotopic Mass: 197.102 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 184.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1