Tanomastat - Moligand™, ≥98% , Inhibitor of MMP2, CAS No.179545-77-8, Inhibitor of MMP2

CAS: 179545-77-8 Cat. No.: T340022 Fórmula: C₂₃H₁₉ClO₃S Peso molecular: 410.92

GRADE & PURITY Moligand™, ≥98%

Synonyms

DB06276 | AKOS015911399 | (S)-4'-Chloro-gamma-oxo-alpha-((phenylthio)methyl)(1,1'-biphenyl)-4-butanoic acid | (S)-4-(4'-Chloro-[1,1'-biphenyl]-4-yl)-4-oxo-2-((phenylthio)methyl)butanoic acid | Tanomastat | BAY 12-9566

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Tanomastat is an angiogenesis inhibitor. A MMP (Matrix Metalloproteinase) inhibitor.

Specifications

Sinónimos

DB06276 | AKOS015911399 | (S)-4'-Chloro-gamma-oxo-alpha-((phenylthio)methyl)(1,1'-biphenyl)-4-butanoic acid | (S)-4-(4'-Chloro-[1,1'-biphenyl]-4-yl)-4-oxo-2-((phenylthio)methyl)butanoic acid | Tanomastat | BAY 12-9566

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of MMP2

Pureza

≥98%

Propiedades del producto

• pKa: pKa: 4.01 (Predicted)
• Datos Ki: MMP-2: Ki= 11 nM (human); MMP-3: Ki= 143 nM (human); MMP-9: Ki= 301 nM (human); MMP-13: Ki= 1.47 μM (human); MMP-1: Ki= 5 μM (human)

Nombres e identificadores

• Pubchem Sid: 528767461
• Sonrisas canónicas: C1=CC=C(C=C1)SC[C@@H](CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)O
• IUPAC Name: (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
• InChIKey: JXAGDPXECXQWBC-LJQANCHMSA-N
• INCHI: 1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
• Isómeros SMILES: C1=CC=C(C=C1)SC[C@@H](CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)O
• Peso molecular: 410.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Alkyl-phenylketones Butyrophenones Thiophenol ethers Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives Alkylarylthioethers Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Sulfenyl compounds Carboxylic acids Hydrocarbon derivatives Aldehydes Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Alkyl-phenylketone - Butyrophenone - Phenylketone - Gamma-keto acid - Aryl thioether - Thiophenol ether - Aryl ketone - Aryl alkyl ketone - Benzoyl - Halobenzene - Chlorobenzene - Alkylarylthioether - Aryl chloride - Keto acid - Aryl halide - Ketone - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Aldehyde - Organosulfur compound - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl 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

Objetivos asociados (humanos)

MMP9 Tchem Matrix metalloproteinase-9 (2 Activities)

Discover Target: MMP9

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

MMP2 Tchem 72 kDa type IV collagenase (3 Activities)

Discover Target: MMP2

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

MMP3 Tchem Stromelysin-1 (2 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

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 acetone, chloroform, DMF, and ethyl acetate.
• Índice de refracción: n20D1.66 (Predicted)
• Rotación específica [α]: α20/D +82°, c = 1.5 in acetone
• Punto de fusión (°C): 110-112° C
• Peso molecular: 410.900 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 410.074 Da
• Monoisotopic Mass: 410.074 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 504.000
• 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