NDT 9513727 - Moligand™, ≥98%(HPLC) , Agonist of C5a 1 receptor, CAS No.439571-48-9, Agonist of C5a 1 receptor

CAS: 439571-48-9 Cat. No.: N287905 Formule: C₃₆H₃₅N₃O₄ Poids moléculaire: 573.68

QUALITÉ & PURETÉ Moligand™, ≥98%(HPLC)

Synonyms

BN162458 | NDT 9513727 | n,n-bis(1,3-benzodioxol-5-ylmethyl)-1-butyl-2,4-diphenyl-1h-imidazole-5-methanamine | MS-30334 | HMS3742I21 | AKOS024457560 | NGD 2000-1 | SCHEMBL4767016 | Bis[(2H-1,3-benzodioxol-5-yl)methyl][(1-butyl-2,4-diphenyl-1H-imidazol-5-y

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

BN162458 | NDT 9513727 | n,n-bis(1,3-benzodioxol-5-ylmethyl)-1-butyl-2,4-diphenyl-1h-imidazole-5-methanamine | MS-30334 | HMS3742I21 | AKOS024457560 | NGD 2000-1 | SCHEMBL4767016 | Bis[(2H-1,3-benzodioxol-5-yl)methyl][(1-butyl-2,4-diphenyl-1H-imidazol-5-y

Spécifications et pureté

Moligand™, ≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Potent C5a receptor (C5aR) negative allosteric modulator (NAM) (IC50= 11.6 nM); selective for human C5aR (IC50values for rat and mouse C5aR are > 10μM). Exhibits inverse agonist pharmacokinetics. Blocks degranulation response in C5a-stimulated U937 cells

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

AGONIST

Mécanisme d'action

Agonist of C5a 1 receptor

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

528766258

Sourires canoniques

CCCCN1C(=C(N=C1C2=CC=CC=C2)C3=CC=CC=C3)CN(CC4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7

IUPAC Name

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]methanamine

InChIKey

ITACCRHKSPSKKL-UHFFFAOYSA-N

INCHI

1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3

Isomères SMILES

CCCCN1C(=C(N=C1C2=CC=CC=C2)C3=CC=CC=C3)CN(CC4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7

Poids moléculaire

573.68

Reaxy-Rn

24178463

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24178463&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Benzodioxoles 1,2,4,5-tetrasubstituted imidazoles Aralkylamines N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylimidazole - 5-phenylimidazole - 4-phenylimidazole - 1,2,4,5-tetrasubstituted imidazole - Benzodioxole - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Acetal - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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)

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor 1 (1 Activities)

Discover Target: C5AR1

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 57.37, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 57.37, Max Conc. mM: 100
• Poids moléculaire: 573.700 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 573.263 Da
• Monoisotopic Mass: 573.263 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 816.000
• 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