DH 97 is a MEL-1B-R (melatonin receptor) antagonist (pK|i|value = 8.03). DH 97 exhibits 89 times more selectivity than MEL-1A-R and is 229 times more selective than GPR50.

Specifications

同義語

保管条件

Room temperature

入荷

Normal

アクションタイプ

ANTAGONIST

名前と識別子

カノニカル・スマイル	CCCCC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3
IUPAC Name	N-[2-(2-benzyl-1H-indol-3-yl)ethyl]pentanamide
InChIKey	HDOIPCLEKCEANF-UHFFFAOYSA-N
INCHI	1S/C22H26N2O/c1-2-3-13-22(25)23-15-14-19-18-11-7-8-12-20(18)24-21(19)16-17-9-5-4-6-10-17/h4-12,24H,2-3,13-16H2,1H3,(H,23,25)
異性体SMILES	CCCCC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3
代替CAS番号	343263-95-6
MeSH用語	DH 97;DH97;N-pentanoyl-2-benzyltryptamine
分子量	334.46
Reaxy-Rn	8578185
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8578185&ln=

Documentation

📋 Safety Data Sheet (SDS)

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📊 Datasheet

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🔬 Specification Sheet

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - 分類 Indoles and derivatives
    - Subclass Indoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
分類	Indoles and derivatives
Subclass	Indoles
Intermediate Tree Nodes	Not available
Direct Parent	3-alkylindoles
Alternative Parents	Substituted pyrroles N-acyl amines Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	3-alkylindole - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Substituted pyrrole - Benzenoid - Fatty acyl - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
説明	This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
External Descriptors	Not available
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

3 D構造

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溶解度	Soluble in DMSO (100 mM).
屈折率	n20D1.61 (Predicted)
沸点（°C）	580.06° C at 760 mmHg (Predicted)
融点（°C）	232.45° C (Predicted)
分子量	334.500 g/mol
XLogP3	4.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Exact Mass	334.205 Da
Monoisotopic Mass	334.205 Da
Topological Polar Surface Area	44.900 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	405.000
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

DH 97 , CAS No.343263-95-6

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概要