T-26c - ≥99% , CAS No.869296-13-9

CAS: 869296-13-9 Cat. No.: T412331 분자식: C₂₄H₂₁N₃O₆S 분자량: 479.51 PubChem CID: 11525848

GRADE & PURITY ≥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

개요

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

Specifications

동의어

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

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

• Pubchem Sid: 504766520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766520
• 정식 스마일: 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)
• 이성체 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
• 분자량: 479.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 40 mg/mL (83.41 mM); Water: Insoluble; Ethanol: Insoluble
• 분자량: 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