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 Formula: C₃₆H₃₅N₃O₄ Peso molecolare: 573.68

QUALITÀ & PUREZZA 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

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Specifiche

Sinonimi

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

Specifiche e purezza

Moligand™, ≥98% (HPLC)

Meccanismi biochimici e fisiologici

Potente modulatore allosterico negativo (NAM) del recettore C5a (C5aR) (IC50= 11,6 nM); selettivo per il C5aR umano (i valori IC50 per il C5aR di ratto e di topo sono > 10μM). Presenta una farmacocinetica da agonista inverso. Blocca la risposta alla degra

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Grado

Moligand™

Tipo di azione

AGONIST

Meccanismo d'azione

Agonist of C5a 1 receptor

Purezza

≥98%(HPLC)

Nomi e identificatori

Pubchem Sid

528766258

Sorrisi canonici

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

Isomeri 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

Peso molecolare

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
• Descrizione: 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

Obiettivi associati (umani)

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)

Obiettivi associati (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 57.37, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 57.37, Max Conc. mM: 100
• Peso molecolare: 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