ML230 - ≥99% , CAS No.1776055-05-0

CAS: 1776055-05-0 Cat. No.: M646740 Peso molecular: 439.47 PubChem CID: 44640177

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

ML230 (CID44640177; SID 88095709) is a selective inhibitor of ATP-binding cassette (ABC) transporter ABCG2 , and 36-fold selective for ABCG2 over ABCB1 with EC 50 s values of 0.13 μM and 4.65 μM, respectively

Form:Solid

IC50& Target:EC50: ABCG2 (0.13 μM)

Specifications

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

ML230 (CID44640177; SID 88095709) is a selective inhibitor of ATP-binding cassette (ABC) transporter ABCG2 , and 36-fold selective for ABCG2 over ABCB1 with EC 50 s values of 0.13 μM and 4.65 μM, respectively.

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.

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CO5)C(=O)C6=COC=C6
• IUPAC Name: furan-3-yl-[4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone
• InChIKey: LRPGMVPQQLBMNE-UHFFFAOYSA-N
• INCHI: 1S/C25H21N5O3/c31-25(19-8-14-32-17-19)29-11-9-28(10-12-29)24-16-21(22-7-4-13-33-22)26-23-15-20(27-30(23)24)18-5-2-1-3-6-18/h1-8,13-17H,9-12H2
• Isómeros SMILES: C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CO5)C(=O)C6=COC=C6
• PubChem CID: 44640177
• Peso molecular: 439.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Phenylpyrazoles Pyrazolo[1,5-a]pyrimidines Furan-3-carboxylic acid and derivatives Dialkylarylamines Aminopyrimidines and derivatives Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpyrazole - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Furan - Azole - Pyrazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

Objetivos asociados (humanos)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)

Discover Target: ABCG2

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

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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

Objetivos asociados (no humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 33.33 mg/mL (75.84 mM; Need ultrasonic)
• Peso molecular: 439.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 439.164 Da
• Monoisotopic Mass: 439.164 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 681.000
• 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