LY-333531 hydrochloride - 10mM in DMSO , CAS No.169939-93-9

CAS: 169939-93-9 Cat. No.: L422095 Molecular Weight: 505.01

GRADE & PURITY 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

10mM in DMSO

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

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

Names and Identifiers

• 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

• 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

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