ML 18 - Moligand™, ≥98%(HPLC) , Antagonist of BB 3 receptor, CAS No.1422269-30-4, Antagonist of BB 3 receptor

CAS: 1422269-30-4 Cat. No.: M288443 Formule: C₃₂H₃₅N₅O₅ Poids moléculaire: 569.65 PubChem CID: 91827363

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

(αS)-N-[[1-(4-Methoxyphenyl)cyclohexyl]methyl-α-[[[(4-nitrophenyl)amino]carbonyl]amino]-1H-indole-3-propanamide | ML-18

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

(αS)-N-[[1-(4-Methoxyphenyl)cyclohexyl]methyl-α-[[[(4-nitrophenyl)amino]carbonyl]amino]-1H-indole-3-propanamide | ML-18

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Bombesin receptor subtype 3 (BRS-3) antagonist (IC50= 4.8μM). Also binds GRPR (IC50= 16μM). InhibitsBA1-stimulated cytosolic Ca2+and suppresses cell proliferation in a lung cancer modelin vitro.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of BB 3 receptor

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

504772681

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772681

Sourires canoniques

COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

IUPAC Name

(2S)-3-(1H-indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide

InChIKey

JOKVJNCYOSFDGC-LJAQVGFWSA-N

INCHI

1S/C32H35N5O5/c1-42-26-15-9-23(10-16-26)32(17-5-2-6-18-32)21-34-30(38)29(19-22-20-33-28-8-4-3-7-27(22)28)36-31(39)35-24-11-13-25(14-12-24)37(40)41/h3-4,7-16,20,29,33H,2,5-6,17-19,21H2,1H3,(H,34,38)(H2,35,36,39)/t29-/m0/s1

Isomères SMILES

COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

PubChem CID

91827363

Poids moléculaire

569.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-carbamoyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Tryptamines and derivatives Alpha amino acid amides N-phenylureas 3-alkylindoles Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers Substituted pyrroles Fatty amides Heteroaromatic compounds Ureas Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Triptan - Alpha-amino acid amide - 3-alkylindole - N-phenylurea - Nitrobenzene - Indole or derivatives - Indole - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Fatty acyl - Benzenoid - Substituted pyrrole - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Organic nitro compound - Urea - Secondary carboxylic acid amide - Carbonic acid derivative - C-nitro compound - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
• 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

Cibles associées (humaines)

BRS3 Tchem Bombesin receptor subtype-3 (1 Activities)

Discover Target: BRS3

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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 56.97, Max Conc. mM: 100
• Poids moléculaire: 569.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 569.264 Da
• Monoisotopic Mass: 569.264 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 905.000
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

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.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1422269-30-4, the molecular formula is C32H35N5O5, and the molecular weight is 569.65 g/mol. InChIKey JOKVJNCYOSFDGC-LJAQVGFWSA-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.