LY-333531 hydrochloride - ≥97% , CAS No.169939-93-9

CAS: 169939-93-9 Cat. No.: L274839 Molecular Weight: 505.01

GRADE & PURITY ≥97%

Synonyms

LY333531 HCl | (9S)-9-[(DiMethylaMino)Methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-DiMethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione Hydrochloride;LY333531 Hydrochloride | 9H,18H-5,21:12,17-Dimethenodibenzo[e,k]pyrrolo[

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Shipped at 4°C. Store at -20°C. Store under desiccating conditions.

Specifications

Synonyms

LY333531 HCl | (9S)-9-[(DiMethylaMino)Methyl]-6, 7, 10, 11-tetrahydro-9H, 18H-5, 21:12, 17-DiMethenodibenzo[e, k]pyrrolo[3, 4-h][1, 4, 13]oxadiazacyclohexadecine-18, 20(19H)-dione Hydrochloride;LY333531 Hydrochloride | 9H, 18H-5, 21:12, 17-Dimethenodibenzo[e, k]pyrrolo[

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Potent, isozyme-selective inhibitor of protein kinase Cβ (PKCβ). Competitively inhibits\xa0PKCßI and PKCßII (IC 50 values are 4.7 and 5.9 nM respectively). 76- and 61-fold selective for inhibition of PKCßI and PKCßII in comparison to PKCα, respectively.

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196381
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196381
• Canonical Smiles: CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl
• IUPAC Name: (18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;hydrochloride
• InChIKey: NYQIEYDJYFVLPO-FERBBOLQSA-N
• INCHI: 1S/C28H28N4O3.ClH/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24;/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34);1H/t18-;/m0./s1
• Isomeric SMILES: CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl
• WGK Germany: 3
• Molecular Weight: 505.01
• Reaxy-Rn: 24486080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24486080&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Indoles Maleimides Benzenoids Pyrrolines Pyrroles N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macrolactam - Indole - Indole or derivatives - Maleimide - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Pyrrole - Pyrroline - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organonitrogen compound - Hydrochloride - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• 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: Soluble in DMSO to 20 mM
• Sensitivity: Light sensitive;Moisture sensitive
• Molecular Weight: 505.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 504.193 Da
• Monoisotopic Mass: 504.193 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 872.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3