ML230 - ≥99% , CAS No.1776055-05-0

CAS: 1776055-05-0 Cat. No.: M646740 분자식: C₂₅H₂₁N₅O₃ 분자량: 439.47 PubChem CID: 44640177

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

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

이성체 SMILES

C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CO5)C(=O)C6=COC=C6

PubChem CID

44640177

분자량

439.47

Taxonomic Classification

Taxonomy Tree

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

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

관련 대상(인간)

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

관련 대상(비인간)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 33.33 mg/mL (75.84 mM; Need ultrasonic)
• 분자량: 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