Skip to the beginning of the images gallery

1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1，4 -diazepine， Hydrochloride - ≥98%, high purity , CAS No.110448-33-4

COA

Grade & Purity:

≥98%

Cas Number: 110448-33-4
Molecular Weight: 452.74
MDL number: MFCD00065524
PubChem CID: 9803932
PubChem SID: 504764870

In stock

Item Number

I132443

Grouped product items
SKU	Size	Availability	Price
I132443-5mg	5mg	2	$52.90
I132443-10mg	10mg	2	$85.90
I132443-50mg	50mg	2	$378.90
I132443-100mg	100mg	2	$682.90

Selective inhibitor of myosin light chain kinase

View related series

Cytoskeleton (498) Myosin (30) Stem Cell/Wnt (1019) YAP (38)

Basic Description

Synonyms	A802196 \| methoxy acetic acid chloride \| 1-[(5-iodo-1-naphthalenyl)sulfonyl]-1,4-diazepane hydrochloride \| FT-0605793 \| 1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane hydrochloride \| J-002426 \| EX-A2459 \| s8388 \| C15H17IN2O2S.HCl \| CCG-36323 \| 1-(5-iod
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Selective MLCK inhibitor (Ki= 0.3μM). Exhibits more potent inhibition thanML 9 hydrochloride Displays reversible, ATP-competitive inhibition of Ca2+-calmodulin-dependent and -independent smooth muscle MLCKs. Inhibits proplatelet formation and stabilizatio
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Naphthalenes
    - Subclass Naphthalene sulfonic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Naphthalene sulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	1-naphthalene sulfonic acids and derivatives
Alternative Parents	1-naphthalene sulfonamides 1,4-diazepanes Organosulfonamides Aryl iodides Sulfonyls Dialkylamines Azacyclic compounds Organopnictogen compounds Organoiodides Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - 1,4-diazepane - Diazepane - Aryl halide - Aryl iodide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary amine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
External Descriptors	Not available
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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

U2OS (164939 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504764870
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504764870
IUPAC Name	1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane;hydrochloride
INCHI	InChI=1S/C15H17IN2O2S.ClH/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18;/h1-2,4-7,17H,3,8-11H2;1H
InChIKey	KDDALCDYHZIZMH-UHFFFAOYSA-N
Smiles	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I.Cl
Isomeric SMILES	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I.Cl
WGK Germany	3
Alternate CAS	109376-83-2
Molecular Weight	452.74

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
H2223290	Certificate of Analysis	Jun 19, 2022	I132443
H2223289	Certificate of Analysis	Jun 19, 2022	I132443
H2223280	Certificate of Analysis	Jun 19, 2022	I132443
H2223287	Certificate of Analysis	Jun 19, 2022	I132443

Chemical and Physical Properties

Solubility	Solvent:DMSO, Max Conc. mg/mL: 22.64, Max Conc. mM: 50
Molecular Weight	452.700 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	451.982 Da
Monoisotopic Mass	451.982 Da
Topological Polar Surface Area	57.800 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	451.000
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration