CNX-500 - ≥98% , CAS No.1202758-21-1

CAS: 1202758-21-1 Cat. No.: C647154 Molecular Weight: 961.18 PubChem CID: 59174509

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CNX-500 is a probe consisting of a covalent Btk inhibitor (CC-292) chemically linked to biotin. CNX-500 retains inhibitory activity against Btk ( IC 50 of 0.5 nM) and the ability to form a covalent bond with Btk. CNX-500 has low inhibitory effects on kinase epidermal growth factor receptor, and upstream Src-family kinases including Syk and Lyn.

In Vitro

Used in a competition assay, CNX-500 detects free, uninhibited Btk and is excluded from interaction with Btk previously bonded by CC-292. In Ramos cells exposed to a range of CC-292 concentrations, the amount of Btk captured by the probe is compared with untreated samples and the extent of Btk bonded is demonstrated to be proportional to CC-292 drug concentration. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CNX-500 is a probe consisting of a covalent Btk inhibitor (CC-292) chemically linked to biotin. CNX-500 retains inhibitory activity against Btk ( IC 50 of 0.5 nM) and the ability to form a covalent bond with Btk . CNX-500 has low inhibitory effects on kin

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

• Canonical Smiles: CC1=CN=C(N=C1NC2=CC(=CC=C2)NC(=O)C=C)NC3=CC(=CC=C3)OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide
• InChIKey: SBOPEFHTOFMNSD-IAWMPOBQSA-N
• INCHI: 1S/C48H68N10O9S/c1-3-41(59)53-35-12-6-13-36(30-35)54-46-34(2)32-52-47(58-46)55-37-14-7-15-38(31-37)67-25-11-22-51-44(62)19-8-18-43(61)50-21-10-24-65-27-29-66-28-26-64-23-9-20-49-42(60)17-5-4-16-40-45-39(33-68-40)56-48(63)57-45/h3,6-7,12-15,30-32,39-40,45H,1,4-5,8-11,16-29,33H2,2H3,(H,49,60)(H,50,61)(H,51,62)(H,53,59)(H2,56,57,63)(H2,52,54,55,58)/t39-,40-,45-/m0/s1
• Isomeric SMILES: CC1=CN=C(N=C1NC2=CC(=CC=C2)NC(=O)C=C)NC3=CC(=CC=C3)OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
• PubChem CID: 59174509
• Molecular Weight: 961.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Anilides Thienoimidazolidines Aniline and substituted anilines N-arylamides Phenoxy compounds Phenol ethers Alkyl aryl ethers Aminopyrimidines and derivatives Imidazolidinones Imidolactams N-acyl amines Acrylic acids and derivatives Heteroaromatic compounds Thiolanes Thiophenes Ureas Secondary carboxylic acid amides Amino acids and derivatives Dialkylthioethers Dialkyl ethers Azacyclic compounds Secondary amines Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Anilide - Phenoxy compound - Phenol ether - Thienoimidazolidine - N-arylamide - Aniline or substituted anilines - Alkyl aryl ether - Aminopyrimidine - Pyrimidine - Monocyclic benzene moiety - N-acyl-amine - Imidazolidinone - Benzenoid - Fatty amide - Fatty acyl - Imidolactam - Thiolane - Imidazolidine - Thiophene - Acrylic acid or derivatives - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Urea - Secondary carboxylic acid amide - Thioether - Dialkylthioether - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Secondary amine - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.
• 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

• Solubility: DMSO : 50 mg/mL (52.02 mM; Need ultrasonic)
• Molecular Weight: 961.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 34
• Exact Mass: 960.489 Da
• Monoisotopic Mass: 960.489 Da
• Topological Polar Surface Area: 270.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1520.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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