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 Molecular Weight: 573.68

GRADE & PURITY 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

Specifications

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

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

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.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of C5a 1 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical 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
• 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
• Isomeric 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
• Molecular Weight: 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
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

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)

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 57.37, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 57.37, Max Conc. mM: 100
• Molecular Weight: 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