CAY10434 - ≥98% , CAS No.769917-29-5

CAS: 769917-29-5 Cat. No.: C351074 Molecular Weight: 287.4

GRADE & PURITY ≥98%

Synonyms

6- [4- (1H- imidazol- 1- yl)phenoxy]- N, N- dimethyl- 1- hexanamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A selective inhibitor of the 20-HETE synthase CYP4A11 displaying an IC|50|value of 8.8 nM when tested in human renal microsomes. Less potent as an inhibitor of 1A, 1C, and 3A CYP450 enzymes.

Specifications

Synonyms

6- [4- (1H- imidazol- 1- yl)phenoxy]- N, N- dimethyl- 1- hexanamine

Specifications & Purity

≥98%

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765252
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765252
• Canonical Smiles: CN(C)CCCCCCOC1=CC=C(C=C1)N2C=CN=C2
• IUPAC Name: 6-(4-imidazol-1-ylphenoxy)-N,N-dimethylhexan-1-amine
• InChIKey: FIFQJYUSSPRJIZ-UHFFFAOYSA-N
• INCHI: 1S/C17H25N3O/c1-19(2)12-5-3-4-6-14-21-17-9-7-16(8-10-17)20-13-11-18-15-20/h7-11,13,15H,3-6,12,14H2,1-2H3
• Isomeric SMILES: CN(C)CCCCCCOC1=CC=C(C=C1)N2C=CN=C2
• Alternate CAS: 502656-68-0
• Molecular Weight: 287.4
• Reaxy-Rn: 9563517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9563517&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: Phenoxy compounds Phenol ethers Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic 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)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 287.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 287.2 Da
• Monoisotopic Mass: 287.2 Da
• Topological Polar Surface Area: 30.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 265.000
• 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