(S)-ML753286 - ≥99% , CAS No.1699720-85-8

CAS: 1699720-85-8 Cat. No.: M647607 分子式: C₂₀H₂₅N₃O₃ 分子量: 355.43 PubChem CID: 91669184

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

(S)-ML753286 is a breast cancer resistance protein ( BCRP ) inhibitor with an IC 50 of 0.6 μM on BCRP efflux transporter.

In Vivo

(S)-ML753286 (Compound A) shows the potency and a potent pharmacokinetic (PK) profile in rats (lower clearance [1.54 L/h/kg] and higher bioavailability [123%]). XL388 has moderate terminal elimination half-life with t 1/2 s of 0.9 h and 2.0 h for 2 mg/kg (iv) and 20 mg/kg (po) in rats, respectively . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 0.6 μM (BCRP efflux transporter)

Specifications

仕様と純度

≥99%

生化学的・生理学的メカニズム

(S)-ML753286 is a breast cancer resistance protein ( BCRP ) inhibitor with an IC 50 of 0.6 μM on BCRP efflux transporter.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

• カノニカル・スマイル: CC1C(=O)N2C(CC3=C(C2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1
• IUPAC Name: (2S,5S,8S)-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-GOPGUHFVSA-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
• 異性体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: 91669184
• 分子量: 355.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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 N-alkylpiperazines Alkyl aryl ethers Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Anisole - Dioxopiperazine - 2,5-dioxopiperazine - Phenol ether - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Benzenoid - Piperazine - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Ether - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: 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

関連ターゲット（人間）

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

Discover Target: ABCG2

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

関連ターゲット（非人間）

Rattus norvegicus (775804 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : ≥ 50 mg/mL (140.67 mM)
• 分子量: 355.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 355.19 Da
• Monoisotopic Mass: 355.19 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 581.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 1699720-85-8, the molecular formula is C20H25N3O3, and the molecular weight is 355.43 g/mol. InChIKey XDVXQQDQFWVCAU-GOPGUHFVSA-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.