T-26c - ≥99% , CAS No.869296-13-9

CAS: 869296-13-9 Cat. No.: T412331 Formule: C₂₄H₂₁N₃O₆S Poids moléculaire: 479.51 PubChem CID: 11525848

QUALITÉ & PURETÉ ≥99%

Synonyms

4-[[[[2-[[[[3-(Methyloxy)phenyl]methyl]amino]carbonyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]methyl]oxy]methyl]benzoic acid | 4-[[[1,4-Dihydro-2-[[[(3-methoxyphenyl)methyl]amino]carbonyl]-4-oxothieno[2,3-d]pyrimidin-5-yl]methoxy]methyl]-benzoic aci

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

T-26c T-26c is a highly potent and selective inhibitor of matrix metalloproteinase-13 (MMP-13) with IC50 of 6.9 pM, more than 2600-fold selectivity over other related metalloenzymes.

Targets

MMP-13 (Cell-free assay) 6.9 pM

Spécifications

Synonymes

4-[[[[2-[[[[3-(Methyloxy)phenyl]methyl]amino]carbonyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]methyl]oxy]methyl]benzoic acid | 4-[[[1,4-Dihydro-2-[[[(3-methoxyphenyl)methyl]amino]carbonyl]-4-oxothieno[2,3-d]pyrimidin-5-yl]methoxy]methyl]-benzoic aci

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

T-26c is a highly potent and selective inhibitor of matrix metalloproteinase-13 (MMP-13) with IC50 of 6.9 pM, more than 2600-fold selectivity over other related metalloenzymes.

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.

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

Pubchem Sid

504766520

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766520

Sourires canoniques

COC1=CC=CC(=C1)CNC(=O)C2=NC3=C(C(=CS3)COCC4=CC=C(C=C4)C(=O)O)C(=O)N2

IUPAC Name

4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid

InChIKey

CDQRIIUMNLMHRH-UHFFFAOYSA-N

INCHI

1S/C24H21N3O6S/c1-32-18-4-2-3-15(9-18)10-25-22(29)20-26-21(28)19-17(13-34-23(19)27-20)12-33-11-14-5-7-16(8-6-14)24(30)31/h2-9,13H,10-12H2,1H3,(H,25,29)(H,30,31)(H,26,27,28)

Isomères SMILES

COC1=CC=CC(=C1)CNC(=O)C2=NC3=C(C(=CS3)COCC4=CC=C(C=C4)C(=O)O)C(=O)N2

PubChem CID

11525848

Poids moléculaire

479.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Benzoic acids Benzylethers Pyrimidinecarboxylic acids and derivatives 2-heteroaryl carboxamides Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Pyrimidones Heteroaromatic compounds Thiophenes Lactams Secondary carboxylic acid amides Dialkyl ethers Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Benzylether - Pyrimidine-2-carboxylic acid or derivatives - Thienopyrimidine - Anisole - 2-heteroaryl carboxamide - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Pyrimidone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Thiophene - Lactam - Carboxamide group - Secondary carboxylic acid amide - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

MMP13 Tchem Collagenase 3 (2 Activities)

Discover Target: MMP13

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

MMP10 Tchem Stromelysin-2 (3 Activities)

Discover Target: MMP10

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

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)

MMP3 Tchem Stromelysin-1 (1 Activities)

Discover Target: MMP3

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

MMP8 Tchem Neutrophil collagenase (1 Activities)

Discover Target: MMP8

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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 40 mg/mL (83.41 mM); Water: Insoluble; Ethanol: Insoluble
• Poids moléculaire: 479.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 479.115 Da
• Monoisotopic Mass: 479.115 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 785.000
• 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