ML753286 , CAS No.1699720-89-2

CAS: 1699720-89-2 Cat. No.: M651854 분자식: C₂₀H₂₅N₃O₃ 분자량: 355.43 PubChem CID: 118017423

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

ML753286 is an orally active and selective BCRP (Breast cancer resistance protein) inhibitor with an IC 50 of 0.6 μM. ML753286 has high permeability and low to medium clearance in rodent and human liver S9 fractions, and is stable in plasma cross species

In Vitro

ML753286 has IC 50 values of >30, 0.6, and 39.0 μM for the inhibition of P-gp-, BCRP-, and OATP mediated transport, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

ML753286 (25- or 50-mg/kg (PO); 10 or 20 mg/kg (IV); 0.083-24 hours) appears to completely inhibit Bcrp functions in rats at 25 mg/kg PO or at 20 mg/kg IV. The t max values in plasma were 1.4, 4.0, and 4.1 hours in Bcrp KO rats, WT rats pre-administered 25-mg/kg ML753286, and WT rats pre-administered 50-mg/kg ML753286, respectively . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male Bcrp KO (Abcg2−/−) and WT (Wistar) Rats Dosage: 25- or 50-mg/kg (PO); 10 or 20 mg/kg (IV) (Pharmacokinetic Study) Administration: PO or IV; 0.083, 0.25, 0.5, 1, 2, 4, 6, 8, and 24 hours Result: The t max values in plasma were 1.4, 4.0, and 4.1 hours in Bcrp KO rats, WT rats pre-administered 25-mg/kg ML753286, and WT rats pre-administered 50-mg/kg ML753286, respectively.

Form:Solid

IC50& Target:IC50: 0.6 μM (BCRP)

Specifications

생화학 및 생리적 메커니즘

ML753286 is an orally active and selective BCRP (Breast cancer resistance protein) inhibitor with an IC 50 of 0.6 μM. ML753286 has high permeability and low to medium clearance in rodent and human liver S9 fractions, and is stable in plasma cross species

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: CC1C(=O)N2C(CC3=C(C2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1
• IUPAC Name: (2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• InChIKey: XDVXQQDQFWVCAU-MZPVMMEZSA-N
• INCHI: 1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17+/m0/s1
• 이성체 SMILES: C[C@H]1C(=O)N2[C@H](CC3=C([C@@H]2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1
• PubChem CID: 118017423
• 분자량: 355.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: 3-alkylindoles Alpha amino acids and derivatives 2,5-dioxopiperazines Anisoles Alkyl aryl ethers N-alkylpiperazines Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Anisole - Dioxopiperazine - 2,5-dioxopiperazine - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Ether - Carboxylic acid derivative - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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)

ABCG2 Tchem ATP-binding cassette sub-family G member 2 (1 Activities)

Discover Target: ABCG2

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

작용 메커니즘

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1699720-89-2, the molecular formula is C20H25N3O3, and the molecular weight is 355.43 g/mol. InChIKey XDVXQQDQFWVCAU-MZPVMMEZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.