NSC 405020 - ≥98% , CAS No.7497-07-6

CAS: 7497-07-6 Cat. No.: N129358 Molecular Weight: 260.16 EC Number: 804-136-9

GRADE & PURITY ≥98%

Synonyms

DS-10698 | BCP08049 | 3,4-Dichloro-N-(2-pentanyl)benzamide | CCG-267051 | EX-A190 | NSC405020 | NSC-405020 | FT-0721918 | DTXSID80323865 | HMS3653L08 | HY-15827 | s8072 | NCGC00386282-11 | SW219617-1 | 3,4-Dichloro-N-(1-methylbutyl)benzamide | 3,4-Dichlor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

NSC 405020 is a noncatalytic inhibitor of MT1-MMP, directly interacts with PEX domain of MT1-MMP, affects PEX homodimerization but not catalytic activity of MT1-MMP.

Specifications

Synonyms

DS-10698 | BCP08049 | 3, 4-Dichloro-N-(2-pentanyl)benzamide | CCG-267051 | EX-A190 | NSC405020 | NSC-405020 | FT-0721918 | DTXSID80323865 | HMS3653L08 | HY-15827 | s8072 | NCGC00386282-11 | SW219617-1 | 3, 4-Dichloro-N-(1-methylbutyl)benzamide | 3, 4-Dichlor

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

NSC405020 is a PEX inhibitor targeting the PEX domain of MT1-MMP that repressed tumor growth and caused a fibrotic DPEX-like tumor phenotype in vivo. NSC405020 does not inhibit the catalytic activity of MMP-2.MT1-MMP (Membrane type-1 matrix metalloprotein

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.

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

≥98%

Names and Identifiers

• Canonical Smiles: CCCC(C)NC(=O)C1=CC(=C(C=C1)Cl)Cl
• IUPAC Name: 3,4-dichloro-N-pentan-2-ylbenzamide
• InChIKey: ARDYECYBETXQFD-UHFFFAOYSA-N
• INCHI: 1S/C12H15Cl2NO/c1-3-4-8(2)15-12(16)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H,15,16)
• Isomeric SMILES: CCCC(C)NC(=O)C1=CC(=C(C=C1)Cl)Cl
• Molecular Weight: 260.16
• Reaxy-Rn: 2453936
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2453936&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Benzoyl derivatives Aryl chlorides Secondary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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)

MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)

Discover Target: MMP14

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 52 mg/mL Water <1 mg/mL Ethanol 52 mg/mL
• Molecular Weight: 260.160 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 259.053 Da
• Monoisotopic Mass: 259.053 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1