7ACC2 - Moligand™, 10mM in DMSO , Inhibitor of Monocarboxylate transporter 2, CAS No.1472624-85-3, Inhibitor of Monocarboxylate transporter 2

CAS: 1472624-85-3 Cat. No.: A421716 분자식: C₁₈H₁₅NO₄ 분자량: 309.32

등급 & 순도 Moligand™, 10mM in DMSO

Synonyms

7-(benzyl(methyl)amino)-2-oxo-2H-chromene-3-carboxylic acid；7-[Benzyl(methyl)amino]-2-oxo-2H-chromene-3-carboxylic acid；7-Aminocarboxycoumarin 2； 7-ACC2；7-[Methyl(phenylmethyl)amino]-2-oxo-2H-1-benzopyran-3-carboxylic acid； 7-(N-Benzyl-N-methylamino)-2-ox

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Information

7ACC2 7ACC2 is a potent inhibitor of mitochondrial pyruvate transport 1 (MCT1) with an IC50 value of 10 nM for lactate uptake in SiHa human cervix carcinoma cells.

Targets

MCT1

사양

동의어

7-(benzyl(methyl)amino)-2-oxo-2H-chromene-3-carboxylic acid；7-[Benzyl(methyl)amino]-2-oxo-2H-chromene-3-carboxylic acid；7-Aminocarboxycoumarin 2； 7-ACC2；7-[Methyl(phenylmethyl)amino]-2-oxo-2H-1-benzopyran-3-carboxylic acid； 7-(N-Benzyl-N-methylamino)-2-ox

사양 및 순도

Moligand™, 10mM in DMSO

생화학 및 생리적 메커니즘

7ACC2 is a potent inhibitor of mitochondrial pyruvate transport 1 (MCT1) with an IC50 value of 10 nM for lactate uptake in SiHa human cervix carcinoma cells.

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of Monocarboxylate transporter 2

제품 특성

ALogP

3.235

hba_count

3

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

528762828

정식 스마일

CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)C=C(C(=O)O3)C(=O)O

IUPAC Name

7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid

InChIKey

XTKDQPFUOFAMRL-UHFFFAOYSA-N

INCHI

1S/C18H15NO4/c1-19(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(20)21)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H,20,21)

이성체 SMILES

CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)C=C(C(=O)O3)C(=O)O

분자량

309.32

Reaxy-Rn

24094831

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24094831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Phenylmethylamines Dialkylarylamines Benzylamines Pyranones and derivatives Aralkylamines Heteroaromatic compounds Lactones Amino acids Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Benzylamine - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Aralkylamine - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Tertiary amine - Amino acid or derivatives - Amino acid - Lactone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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)

SLC16A7 Tchem Monocarboxylate transporter 2 (1 Activities)

Discover Target: SLC16A7

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

SLC16A3 Tchem Monocarboxylate transporter 4 (2 Activities)

Discover Target: SLC16A3

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

SiHa (2051 Activities)

Explore this target

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

Liver microsomes (16955 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

관련 대상(비인간)

Mus musculus (284745 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 감도: light sensitive
• DMSO(mg/mL) 최대 용해도: 62
• DMSO(mM) 최대 용해도: 200.439674123885
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 309.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 309.1 Da
• Monoisotopic Mass: 309.1 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 495.000
• 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