lanepitant - Moligand™ , Antagonist of NK 1 receptor, CAS No.170566-84-4, Antagonist of NK 1 receptor

CAS: 170566-84-4 Cat. No.: L611438 PubChem CID: 3086681

GRADE & PURITY Moligand™

Synonyms

AKOS040746991 | EX-A2688 | LANEPITANT | 170566-84-4 (free base) | BDBM50049319 | SCHEMBL121512 | UNII-17G8FN2E1F | (R)-N-(1-(1H-indol-3-yl)-3-(N-(2-methoxybenzyl)acetamido)propan-2-yl)-2-([1,4'-bipiperidin]-1'-yl)acetamide | DTXSID80168879 | Q1804824 | LY

Storage

Room temperature

Specifications

Synonyme

AKOS040746991 | EX-A2688 | LANEPITANT | 170566-84-4 (free base) | BDBM50049319 | SCHEMBL121512 | UNII-17G8FN2E1F | (R)-N-(1-(1H-indol-3-yl)-3-(N-(2-methoxybenzyl)acetamido)propan-2-yl)-2-([1,4'-bipiperidin]-1'-yl)acetamide | DTXSID80168879 | Q1804824 | LY

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of NK 1 receptor

Namen und Kennungen

• Kanonisches Lächeln: COc1ccccc1CN(C(=O)C)C[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)CN1CCC(CC1)N1CCCCC1
• IUPAC Name: N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
• InChIKey: CVXJAPZTZWLRBP-MUUNZHRXSA-N
• INCHI: 1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
• Isomere SMILES: CC(=O)N(CC1=CC=CC=C1OC)C[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5
• PubChem CID: 3086681

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: Alpha amino acid amides 3-alkylindoles Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Aminopiperidines Substituted pyrroles Heteroaromatic compounds Acetamides Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Triptan - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - 4-aminopiperidine - Monocyclic benzene moiety - Benzenoid - Piperidine - Substituted pyrrole - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

TACR1 Tclin Substance-P receptor (4 Activities)

Discover Target: TACR1

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

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

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

TACR2 Tchem Neurokinin 2 receptor (3341 Activities)

Discover Target: TACR2

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

TACR3 Tchem Neurokinin 3 receptor (1696 Activities)

Discover Target: TACR3

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

Zugehörige Ziele (nicht menschlich)

Canis familiaris (36305 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 559.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 559.352 Da
• Monoisotopic Mass: 559.352 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 828.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 170566-84-4. InChIKey CVXJAPZTZWLRBP-MUUNZHRXSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.