H 9 dihydrochloride - ≥97% , CAS No.116700-36-8

CAS: 116700-36-8 Cat. No.: H597562 Molecular Weight: 324.23 PubChem CID: 11957465

GRADE & PURITY ≥97%

Synonyms

N-(2-Aminoethyl)-5-isoquinolinesulfonamidedihydrochloride

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-(2-Aminoethyl)-5-isoquinolinesulfonamidedihydrochloride

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Protein kinase inhibitor (K i values are 0.9 (PKG), 1.9 (PKA), 18 (PKC), 60 (CaMK II), 110 (casein kinase I) and >300 μM (casein kinase II)) similar to H8 dihydrochloride and H7. Inhibits CTL-mediated lysis in vivo .

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

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

• Canonical Smiles: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN.Cl.Cl
• IUPAC Name: N-(2-aminoethyl)isoquinoline-5-sulfonamide;dihydrochloride
• InChIKey: HBLCYSFLYMHCBM-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O2S.2ClH/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11;;/h1-4,6,8,14H,5,7,12H2;2*1H
• Isomeric SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN.Cl.Cl
• PubChem CID: 11957465
• Molecular Weight: 324.23

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: Pyridinium derivatives Organosulfonamides Benzenoids Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Pyridine - Pyridinium - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Azacycle - Organic salt - Organic chloride salt - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic zwitterion - 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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM and in DMSO to 100 mM
• Molecular Weight: 324.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 323.026 Da
• Monoisotopic Mass: 323.026 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 339.000
• 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: 3

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