1-(5-Isoquinolinesulfonyl)piperazine hydrochloride , CAS No.141543-63-7

CAS: 141543-63-7 Cat. No.: I275275 Molecular Weight: 313.8

Synonyms

DTXSID50431683 | HY-100984A | A3056 | 5-(Piperazine-1-sulfonyl)-isoquinoline; hydrochloride | ha-100 | MLS002172453 | 5-piperazin-1-ylsulfonylisoquinoline;hydrochloride | EN300-140243 | HA-100 (hydrochloride) | 1-(5-Isoquinolinesulfonyl)piperazine hydroch

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

DTXSID50431683 | HY-100984A | A3056 | 5-(Piperazine-1-sulfonyl)-isoquinoline; hydrochloride | ha-100 | MLS002172453 | 5-piperazin-1-ylsulfonylisoquinoline;hydrochloride | EN300-140243 | HA-100 (hydrochloride) | 1-(5-Isoquinolinesulfonyl)piperazine hydroch

Biochemical and Physiological Mechanisms

Protein kinase C and cyclic nucleotide dependent protein kinase inhibitor.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

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.

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl
• IUPAC Name: 5-piperazin-1-ylsulfonylisoquinoline;hydrochloride
• InChIKey: MBZNIYPWRIDBOD-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O2S.ClH/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13;/h1-5,10,14H,6-9H2;1H
• Isomeric SMILES: C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl
• Molecular Weight: 313.8
• Reaxy-Rn: 5466111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5466111&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridines and derivatives Piperazines Organosulfonamides Benzenoids Sulfonyls Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - 1,4-diazinane - Piperazine - Pyridine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Sulfonyl - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 313.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 313.065 Da
• Monoisotopic Mass: 313.065 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 401.000
• 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: 2

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