Bicifadine , Monoamine transporter inhibitor, CAS No.71195-57-8, Monoamine transporter inhibitor

CAS: 71195-57-8 Cat. No.: B667904 分子式: C₁₂H₁₅N 分子量: 173.25 PubChem CID: 47953

Synonyms

BICIFADINE | 1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane | 1-(p-Tolyl)-3-azabicyclo[3.1.0]hexane | CL-220075 | 5-(p-tolyl)-3-azabicyclo[3.1.0]hexane | 3-Azabicyclo[3.1.0]hexane, 1-(4-methylphenyl)- | DTXSID20867995 | OFYVIGTWSQPCLF-UHFFFAOYSA-N | HMS3743

Storage

Room temperature

Specifications

同義語

BICIFADINE | 1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane | 1-(p-Tolyl)-3-azabicyclo[3.1.0]hexane | CL-220075 | 5-(p-tolyl)-3-azabicyclo[3.1.0]hexane | 3-Azabicyclo[3.1.0]hexane, 1-(4-methylphenyl)- | DTXSID20867995 | OFYVIGTWSQPCLF-UHFFFAOYSA-N | HMS3743

保管条件

Room temperature

アクションタイプ

INHIBITOR

作用メカニズム

Monoamine transporter inhibitor

製品の性質

• ALogP: 2.1

名前と識別子

• カノニカル・スマイル: CC1=CC=C(C=C1)C23CC2CNC3
• IUPAC Name: 1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
• InChIKey: OFYVIGTWSQPCLF-UHFFFAOYSA-N
• INCHI: 1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3
• 異性体SMILES: CC1=CC=C(C=C1)C23CC2CNC3
• PubChem CID: 47953
• 分子量: 173.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrrolidines Toluenes Aralkylamines Pyrroles Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - 3-phenylpyrrolidine - Toluene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Pyrrolidine - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

関連ターゲット（人間）

SLC6A2 Tclin Sodium-dependent noradrenaline transporter (1 Activities)

Discover Target: SLC6A2

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

SLC6A3 Tclin Sodium-dependent dopamine transporter (1 Activities)

Discover Target: SLC6A3

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

SLC6A4 Tclin Sodium-dependent serotonin transporter (1 Activities)

Discover Target: SLC6A4

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 173.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 173.12 Da
• Monoisotopic Mass: 173.12 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1