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

CAS: 179545-77-8 Cat. No.: T340022 Formule: C₂₃H₁₉ClO₃S Poids moléculaire: 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

Vue d’ensemble

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

Specifications

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of MMP2

Pureté

≥98%

Propriétés du produit

• pKa: pKa: 4.01 (Predicted)
• Ki Data: 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)

Noms et identifiants

• Pubchem Sid: 528767461
• Sourires canoniques: 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
• Isomères 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
• Poids moléculaire: 410.92

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in acetone, chloroform, DMF, and ethyl acetate.
• Indice de réfraction: n20D1.66 (Predicted)
• Rotation spécifique [α]: α20/D +82°, c = 1.5 in acetone
• Point de fusion (°C): 110-112° C
• Poids moléculaire: 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