INH14 - 10mM in DMSO , CAS No.200134-22-1

CAS: 200134-22-1 Cat. No.: I422435 Formula: C₁₅H₁₆N₂O Molecular Weight: 240.3 EC Number: 118-881-6

GRADE & PURITY 10mM in DMSO

Synonyms

Urea,N-​(4-​ethylphenyl)​-​N'-​phenyl-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

INH14 is an inhibitor of TLR2-mediatedNF-kBactivation with IC50 values of 8.975 μM and 3.598 μM for IKKα and IKKβ, respectively.

Targets

NF-κB ; IKKβ ; IKKα ; 3.598 μM; 8.975 μM

Specifications

Synonyms

Urea,N-​(4-​ethylphenyl)​-​N'-​phenyl-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

INH14 is an inhibitor of TLR2-mediated NF-kB activation with IC50 values of 8.975 μM and 3.598 μM for IKKα and IKKβ, respectively.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Product Properties

ALogP

3.465

hba_count

1

HBD Count

2

Rotatable Bond

3

Names and Identifiers

Pubchem Sid

528764895

Canonical Smiles

CCC1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2

IUPAC Name

1-(4-ethylphenyl)-3-phenylurea

InChIKey

CPCZNJSFVOOZOG-UHFFFAOYSA-N

INCHI

1S/C15H16N2O/c1-2-12-8-10-14(11-9-12)17-15(18)16-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,16,17,18)

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2

Molecular Weight

240.3

Reaxy-Rn

11436621

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11436621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Ureas Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - Urea - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 48
• DMSO(mM) Max Solubility: 199.750312109863
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 240.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 240.126 Da
• Monoisotopic Mass: 240.126 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 253.000
• 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