Tiludronate - Moligand™, ≥98% , Inhibitor of MMP2, CAS No.89987-06-4, Inhibitor of MMP2

CAS: 89987-06-4 Cat. No.: T614454 Fórmula: C₇H₉ClO₆P₂S Peso molecular: 318.61 Número EC: 618-322-0 PubChem CID: 60937

GRADE & PURITY Moligand™, ≥98%

Synonyms

{[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid | Acido tiludronico | FT-0630969 | TILUDRONIC ACID [WHO-DD] | (((4-Chlorophenyl)thio)methylene)bis(phosphonic acid) | Tiludronate | Tiludronic acid (INN) | 6PNS59HP4Y | SR-41319 | CHEBI:9598 | U

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Tiludronate (Tiludronic Acid), a bisphosphonate, can act an osteoregulator. Tiludronate is used for the research of the metabolic bone disorders. Tiludronate is a potent inhibitor of the osteoclast vacuolar H(+)-ATPase. Antiresorptive and anti-inflammatory properties

Specifications

Sinónimos

{[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid | Acido tiludronico | FT-0630969 | TILUDRONIC ACID [WHO-DD] | (((4-Chlorophenyl)thio)methylene)bis(phosphonic acid) | Tiludronate | Tiludronic acid (INN) | 6PNS59HP4Y | SR-41319 | CHEBI:9598 | U

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%

Nombres e identificadores

• Pubchem Sid: 528772080
• Sonrisas canónicas: C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl
• IUPAC Name: [(4-chlorophenyl)sulfanyl-phosphonomethyl]phosphonic acid
• InChIKey: DKJJVAGXPKPDRL-UHFFFAOYSA-N
• INCHI: 1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)
• Isómeros SMILES: C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl
• CAS alternativo: 89987-06-4,149845-07-8 (disodium)
• PubChem CID: 60937
• Términos de entrada MeSH: (4-chlorophenyl)thiomethylene bisphosphonic acid;(chloro-4-phenyl)thiomethylene biphosphonate;(chloro-4-phenyl)thiomethylene bisphosphonate;Cl2SMBP;Skelid;tiludronate;tiludronate disodium;tiludronic acid
• Peso molecular: 318.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic phosphonic acids and derivatives
      • Subclass Bisphosphonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Thiophenol ethers Chlorobenzenes Alkylarylthioethers Aryl chlorides Organic phosphonic acids Sulfenyl compounds Organopnictogen compounds Organophosphorus compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisphosphonate - Aryl thioether - Thiophenol ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Organophosphonic acid - Sulfenyl compound - Thioether - Organopnictogen compound - Organosulfur compound - Organophosphorus compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
• External Descriptors: organochlorine compound

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)

MMP2 Tchem 72 kDa type IV collagenase (1 Activities)

Discover Target: MMP2

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

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

MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)

Discover Target: MMP14

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

Homo sapiens (32628 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

Hydroxyapatite (165 Activities)

Explore this target

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

Objetivos asociados (no humanos)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 318.610 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 317.928 Da
• Monoisotopic Mass: 317.928 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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