PD 151746 - ≥95% , CAS No.179461-52-0

CAS: 179461-52-0 Cat. No.: P276048 Molecular Weight: 237.25 PubChem CID: 5353866

GRADE & PURITY ≥95%

Synonyms

3-(5-Fluoro-1H-indol-3-yl)-2-mercapto-2-propenoicacid

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store In the Dark. Store under desiccating conditions. This product is air and light sensitive and impurities can occur as a result of air oxidation or due to metabolism by microbes.

Specifications

Synonyms

3-(5-Fluoro-1H-indol-3-yl)-2-mercapto-2-propenoicacid

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Cell permeable, selective, non-peptidic calpain inhibitor (K i values are 0.3 and 5 μM for calpain 1 and calpain 2, respectively). Stimulates phagocyte function via hFPR/hFPRL1 activation. Interacts with the Ca 2+ calpain sites.

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Unstable; make up solutions fresh and use immediately. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1F)C(=CN2)C=C(C(=O)O)S
• IUPAC Name: (Z)-3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
• InChIKey: HWMQHECFXSVZGN-KMKOMSMNSA-N
• INCHI: 1S/C11H8FNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-5,13,16H,(H,14,15)/b10-3-
• Isomeric SMILES: C1=CC2=C(C=C1F)C(=CN2)/C=C(/C(=O)O)\S
• WGK Germany: 3
• PubChem CID: 5353866
• Molecular Weight: 237.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Aryl fluorides Heteroaromatic compounds Thioenols Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Alkylthiols Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Alkylthiol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioenol - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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)

CAPN1 Tchem Calpain-1 catalytic subunit (1 Activities)

Discover Target: CAPN1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CAPN2 Tchem Calpain 2 (185 Activities)

Discover Target: CAPN2

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

Associated Targets(non-human)

CAPN1 Calpain 1 (219 Activities)

Discover Target: CAPN1

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 DMSO to 100 mM
• Sensitivity: air and light sensitive
• Molecular Weight: 237.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.026 Da
• Monoisotopic Mass: 237.026 Da
• Topological Polar Surface Area: 54.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 321.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1