Men 10376 , CAS No.135306-85-3

CAS: 135306-85-3 Cat. No.: M1431840 Molecular Weight: 1081.22 PubChem CID: 124003

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Men 10376 is a selective tachykinin NK-2 receptor antagonist, with a K i of 4.4 μM for rat small intestine NK-2 receptor.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(=O)O)N
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• InChIKey: QQHOFZNACVKNHK-SXVLBCBNSA-N
• INCHI: 1S/C57H68N12O10/c1-31(2)50(69-56(78)48(26-35-30-63-43-16-8-5-13-39(35)43)67-53(75)45(23-32-18-20-36(70)21-19-32)65-52(74)40(59)27-49(71)72)57(79)68-47(25-34-29-62-42-15-7-4-12-38(34)42)55(77)66-46(24-33-28-61-41-14-6-3-11-37(33)41)54(76)64-44(51(60)73)17-9-10-22-58/h3-8,11-16,18-21,28-31,40,44-48,50,61-63,70H,9-10,17,22-27,58-59H2,1-2H3,(H2,60,73)(H,64,76)(H,65,74)(H,66,77)(H,67,75)(H,68,79)(H,69,78)(H,71,72)/t40-,44-,45-,46+,47+,48+,50-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)N
• PubChem CID: 124003
• Molecular Weight: 1081.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Tyrosine and derivatives Phenylalanine and derivatives Aspartic acid and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Tryptamines and derivatives Alpha amino acid amides 3-alkylindoles Amphetamines and derivatives 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles N-acyl amines Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Tyrosine or derivatives - Phenylalanine or derivatives - Aspartic acid or derivatives - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - 3-alkylindole - Alpha-amino acid or derivatives - Amphetamine or derivatives - Indole - Indole or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Benzenoid - Substituted pyrrole - Fatty amide - Monocyclic benzene moiety - N-acyl-amine - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid - Primary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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