PD 154740 - Moligand™ , Antagonist of NK 3 receptor, CAS No.159614-69-4, Antagonist of NK 3 receptor

CAS: 159614-69-4 Cat. No.: P612654 PubChem CID: 190945

GRADE & PURITY Moligand™

Synonyms

Q27088265 | DTXSID60936139 | 2-{[tert-Butoxy(hydroxy)methylidene]amino}-N-[N-(8-hydroxyoctyl)-alpha-methylphenylalanyl]-3-phenylpropanimidic acid | (1-(1-(8-Hydroxyoctylcarbamoyl)-1-methyl-2-phenylethylcarbamoyl)-2-phenylethyl)carbamic acid tert-butyl est

Storage

Room temperature

Specifications

Synonyms

Q27088265 | DTXSID60936139 | 2-{[tert-Butoxy(hydroxy)methylidene]amino}-N-[N-(8-hydroxyoctyl)-alpha-methylphenylalanyl]-3-phenylpropanimidic acid | (1-(1-(8-Hydroxyoctylcarbamoyl)-1-methyl-2-phenylethylcarbamoyl)-2-phenylethyl)carbamic acid tert-butyl est

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of NK 3 receptor

Names and Identifiers

• Canonical Smiles: OCCCCCCCCN[C@@](C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)(Cc1ccccc1)C
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-2-(8-hydroxyoctylamino)-2-methyl-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• InChIKey: LLSVPRQAIHTVBK-QVWWMRLHSA-N
• INCHI: 1S/C32H47N3O5/c1-31(2,3)40-30(39)34-27(23-25-17-11-9-12-18-25)28(37)35-29(38)32(4,24-26-19-13-10-14-20-26)33-21-15-7-5-6-8-16-22-36/h9-14,17-20,27,33,36H,5-8,15-16,21-24H2,1-4H3,(H,34,39)(H,35,37,38)/t27-,32+/m0/s1
• Isomeric SMILES: C[C@@](CC1=CC=CC=C1)(C(=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)NCCCCCCCCO
• PubChem CID: 190945

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Alpha amino acid amides Amphetamines and derivatives Phenylpropanes Aralkylamines N-unsubstituted carboxylic acid imides Dicarboximides Carbamate esters Organic carbonic acids and derivatives Dialkylamines Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Phenylpropane - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Carbonic acid derivative - Secondary amine - Secondary aliphatic amine - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

TACR3 Tchem Neuromedin-K receptor (1 Activities)

Discover Target: TACR3

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