5-benzyloxytryptamine - Moligand™ , Agonist of 5-HT 6 receptor;Channel blocker of TRPM8, CAS No.20776-45-8, Agonist of 5-HT 6 receptor;Channel blocker of TRPM8

CAS: 20776-45-8 Cat. No.: B607209 분자식: C₁₇H₁₈N₂O 분자량: 266.35 PubChem CID: 89576

GRADE & PURITY Moligand™

Synonyms

5-Benzyloxytriptamine | ML-161 | EU-0045275 | SMR000437938 | 2-[5-(Benzyloxy)-1H-indol-3-yl]ethylamine | A83P5GDE4Q | HMS2808A18 | 4-bromanyl-N-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide | 5-Benzyloxy-3-(2-ethylamino)indole hydrochloride | NIOSH

Storage

Room temperature

Specifications

동의어

5-Benzyloxytriptamine | ML-161 | EU-0045275 | SMR000437938 | 2-[5-(Benzyloxy)-1H-indol-3-yl]ethylamine | A83P5GDE4Q | HMS2808A18 | 4-bromanyl-N-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide | 5-Benzyloxy-3-(2-ethylamino)indole hydrochloride | NIOSH

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

AGONIST, CHANNEL BLOCKER

작동 메커니즘

Agonist of 5-HT 6 receptor;Channel blocker of TRPM8

이름과 식별자

정식 스마일

C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CCN

IUPAC Name

2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine

InChIKey

WKPDXBXNJWWWGQ-UHFFFAOYSA-N

INCHI

1S/C17H18N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2

이성체 SMILES

C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CCN

PubChem CID

89576

분자량

266.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles 2-arylethylamines Aralkylamines Alkyl aryl ethers Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - 2-arylethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Ether - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

관련 대상(인간)

TRPM8 Tclin Transient receptor potential cation channel subfamily M member 8 (2 Activities)

Discover Target: TRPM8

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

HTR6 Tchem 5-hydroxytryptamine receptor 6 (0 Activities)

Discover Target: HTR6

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

TRPV4 Tchem Transient receptor potential cation channel subfamily V member 4 (774 Activities)

Discover Target: TRPV4

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

Discover Target: Trpm8

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 266.340 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 266.142 Da
• Monoisotopic Mass: 266.142 Da
• Topological Polar Surface Area: 51.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 291.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1