PF 356231 - ≥98% , CAS No.766536-21-4

CAS: 766536-21-4 Cat. No.: P275349 Fórmula: C₂₅H₂₀N₂O₃S Peso molecular: 428.5 PubChem CID: 448942

GRADE & PURITY ≥98%

Synonyms

(3R)-3-Phenyl-3-[({4-[4-(4-pyridinyl)phenyl]-2-thienyl}carbonyl)amino]propanoic acid | PF-00356231 | (R)-3-phenyl-3-(4-(4-(pyridin-4-yl)phenyl)thiophene-2-carboxamido)propanoic acid | NCGC00386512-01 | 1utz | HY-114091A | SCHEMBL8298104 | 3-PHENYL-3-({[4-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinónimos

(3R)-3-Phenyl-3-[({4-[4-(4-pyridinyl)phenyl]-2-thienyl}carbonyl)amino]propanoic acid | PF-00356231 | (R)-3-phenyl-3-(4-(4-(pyridin-4-yl)phenyl)thiophene-2-carboxamido)propanoic acid | NCGC00386512-01 | 1utz | HY-114091A | SCHEMBL8298104 | 3-PHENYL-3-({[4-

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Potent and selective non-chelating MMP-12 inhibitor (IC 50 = 14 nM). Inhibits other MMPs at higher concentrations. Inhibits cancer cell migration and invasion.

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nota

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.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=CS2)C3=CC=C(C=C3)C4=CC=NC=C4
• IUPAC Name: (3R)-3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid
• InChIKey: VMTJQZUZINLEKC-JOCHJYFZSA-N
• INCHI: 1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
• Isómeros SMILES: C1=CC=C(C=C1)[C@@H](CC(=O)O)NC(=O)C2=CC(=CS2)C3=CC=C(C=C3)C4=CC=NC=C4
• PubChem CID: 448942
• Peso molecular: 428.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenylpropanoic acids Beta amino acids and derivatives Thiophene carboxamides 2-heteroaryl carboxamides Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Beta amino acid or derivatives - 3-phenylpropanoic-acid - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Objetivos asociados (humanos)

MMP13 Tchem Collagenase 3 (1 Activities)

Discover Target: MMP13

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

MMP9 Tchem Matrix metalloproteinase-9 (1 Activities)

Discover Target: MMP9

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

MMP12 Tchem Macrophage metalloelastase (1 Activities)

Discover Target: MMP12

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

MMP3 Tchem Stromelysin-1 (1 Activities)

Discover Target: MMP3

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

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

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

MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

Discover Target: MMP8

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

Objetivos asociados (no humanos)

Mmp13 Matrix metalloproteinase 13 (19 Activities)

Discover Target: Mmp13

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

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO to 50 mM
• Peso molecular: 428.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 428.119 Da
• Monoisotopic Mass: 428.119 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 596.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1