MDL 11,939 - Moligand™, ≥99%(HPLC) , Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor, CAS No.107703-78-6, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor

CAS: 107703-78-6 Cat. No.: M287821 Molecular Weight: 295.42 EC Number: 694-700-9

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

alpha-phenyl-[1-(2-phenylethyl )]-4-piperidinemethanol | AXNGJCOYCMDPQG-UHFFFAOYSA-N | MS-24232 | PDSP1_001574 | Q5567525 | X96LS7MC5Z | GTPL186 | Glemanserin (USAN/INN) | 1-Phenyl-ethyl-4-phenyl-hydroxy-methyl-piperidine | 4-Piperidinemethanol, alpha-phe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

alpha-phenyl-[1-(2-phenylethyl )]-4-piperidinemethanol | AXNGJCOYCMDPQG-UHFFFAOYSA-N | MS-24232 | PDSP1_001574 | Q5567525 | X96LS7MC5Z | GTPL186 | Glemanserin (USAN/INN) | 1-Phenyl-ethyl-4-phenyl-hydroxy-methyl-piperidine | 4-Piperidinemethanol, alpha-phe

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

5-HT2Areceptor antagonist; displays selectivity for 5-HT2Areceptors over 5-HT2Creceptors (Kivalues are 0.54, 2.5, 81.6 and ~10, 000 nM at rabbit 5-HT2A, human 5-HT2A, rabbit 5-HT2Cand human 5-HT2Creceptors respectively).

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 488184676
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184676
• Canonical Smiles: C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3
• IUPAC Name: phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol
• InChIKey: AXNGJCOYCMDPQG-UHFFFAOYSA-N
• INCHI: 1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2
• Isomeric SMILES: C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3
• Molecular Weight: 295.42
• Reaxy-Rn: 4296881
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4296881&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Aralkylamines Piperidines Trialkylamines Secondary alcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenethylamine - Aralkylamine - Piperidine - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic alcohol - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-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)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (4 Activities)

Discover Target: HTR2A

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

HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 Activities)

Discover Target: HTR2C

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

HTR2B Tclin 5-hydroxytryptamine receptor 2B (1 Activities)

Discover Target: HTR2B

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

HTR2A Tclin Serotonin 2 receptors; 5-HT2a & 5-HT2c (792 Activities)

Discover Target: HTR2A

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

Discover Target: Htr2b

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

Htr2c Serotonin receptor 2a and 2c (5HT2A and 5HT2C) (162 Activities)

Discover Target: Htr2c

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:ethanol, Max Conc. mg/mL: 14.77, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 14.77, Max Conc. mM: 50
• Molecular Weight: 295.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 295.194 Da
• Monoisotopic Mass: 295.194 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 299.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1