PD318088 - ≥98% , CAS No.391210-00-7

CAS: 391210-00-7 Cat. No.: P125156 Formula: C₁₆H₁₃BrF₃IN₂O₄ Molecular Weight: 561.1

GRADE & PURITY ≥98%

Synonyms

AS-76476 | NCGC00346552-01 | PD0318088 | A25452 | FT-0719644 | s1568 | BCP9001066 | MLS006011053 | AC-32864 | AB16792 | SMR004702845 | 5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide | BDBM50208823 | PD 318088 | 5-B

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PD318088 is a non-ATP competitive allosteric MEK1/2 inhibitor, binds simultaneously with ATP in a region of the MEK1 active site that is adjacent to the ATP-binding site.
A small molecule inhibitor of MEK-1 and MEK-2

Specifications

Synonyms

AS-76476 | NCGC00346552-01 | PD0318088 | A25452 | FT-0719644 | s1568 | BCP9001066 | MLS006011053 | AC-32864 | AB16792 | SMR004702845 | 5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide | BDBM50208823 | PD 318088 | 5-B

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

PD318088 is a small-molecule inhibitor of MEK1/2, which is an analog of PD184352, suggesting it might have substantial anti-proliferative activity against cancer cells, although no functional study of PD318088 is currently available. PD318088 binds simult

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

≥98%

Names and Identifiers

Pubchem Sid

504765343

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765343

Canonical Smiles

C1=CC(=C(C=C1I)F)NC2=C(C(=C(C=C2C(=O)NOCC(CO)O)Br)F)F

IUPAC Name

5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

InChIKey

XXSSGBYXSKOLAM-UHFFFAOYSA-N

INCHI

1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)

Isomeric SMILES

C1=CC(=C(C=C1I)F)NC2=C(C(=C(C=C2C(=O)NOCC(CO)O)Br)F)F

Molecular Weight

561.1

Reaxy-Rn

13493289

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13493289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Iodobenzenes Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Aryl iodides Vinylogous amides Secondary alcohols 1,2-diols Amino acids and derivatives Secondary amines Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organoiodides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Iodobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Aryl iodide - Vinylogous amide - Secondary alcohol - 1,2-diol - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organobromide - Amine - Alcohol - Organofluoride - Organic nitrogen compound - Organooxygen compound - Primary alcohol - Organoiodide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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(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 112 mg/mL Water <1 mg/mL Ethanol 14 mg/mL
• Molecular Weight: 561.090 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 559.906 Da
• Monoisotopic Mass: 559.906 Da
• Topological Polar Surface Area: 90.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 499.000
• 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

Frequently Asked Questions

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.