BI-847325 - ≥98% , CAS No.1207293-36-4

CAS: 1207293-36-4 Cat. No.: B413849 분자식: C₂₉H₂₈N₄O₂ 분자량: 464.56 PubChem CID: 135567102

GRADE & PURITY ≥98%

Synonyms

NSC799360 | NSC-799360 | (Z)-3-(3-((4-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide | 2-Propynamide, 3-((3Z)-3-(((4-((dimethylamino)methyl)phenyl)amino)phenylmethylene)-2,3-dihydro-2-oxo-1H-indol-6-yl)-N-ethy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

BI-847325 is an orally bioavailable, and selective dualMEK/Aurora kinaseinhibitor withIC50of 3 nM, 25 nM, 15 nM, 25 nM, and 4 nM for Xenopus laevis Aurora B, human Aurora A and Aurora C, as well as human MEK1 and MEK2, respectively. Phase 1.

Targets

Aurora B (Xenopus laevis) ; MEK2 ; Aurora C (Human) ; Aurora A (Human) ; MEK1 3 nM; 4 nM; 15 nM; 25 nM; 25 nM

In vitro

BI-847325 shows growth-inhibitory effects on BRAF-mutant and vemurafenib-resistant melanoma cells with IC50 ranging from 0.3 nM to 2 μM, and prevents colony formation in six BRAF-mutant melanoma cell lines. BI-847325 also induces apoptosis by reducing Mcl-1 expression.

In vivo

In mice bearing 1205Lu and 1205LuR xenografts, BI-847325 (75 mg/kg, p.o.) causes significant tumor suppression without significant alteration in the body weights.

Cell Research(from reference)

Cell lines：M229, M229R, A375, A375R, WM793, WM793R, 1205Lu, 1205LuR, M249, M249R, WM164, WM164R, WM39 and RPMI17951 cells 

Concentrations：30 μM 

Incubation Time：72 h 

Specifications

동의어

NSC799360 | NSC-799360 | (Z)-3-(3-((4-((dimethylamino)methyl)phenylamino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide | 2-Propynamide, 3-((3Z)-3-(((4-((dimethylamino)methyl)phenyl)amino)phenylmethylene)-2,3-dihydro-2-oxo-1H-indol-6-yl)-N-ethy

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

BI-847325 is an orally bioavailable, and selective dual MEK/Aurora kinase inhibitor with IC50 of 3 nM, 25 nM, 15 nM, 25 nM, and 4 nM for Xenopus laevis Aurora B, human Aurora A and Aurora C, as well as human MEK1 and MEK2, respectively. Phase 1.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

ALogP

4.041

HBD 수

3

회전 가능한 결합

8

이름과 식별자

Pubchem Sid

504773400

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773400

정식 스마일

CCNC(=O)C#CC1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN(C)C)C4=CC=CC=C4

IUPAC Name

3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-6-yl]-N-ethylprop-2-ynamide

InChIKey

OCUQMWSIGPQEMX-UHFFFAOYSA-N

INCHI

1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,32,35H,4,19H2,1-3H3,(H,30,34)

이성체 SMILES

CCNC(=O)C#CC1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN(C)C)C4=CC=CC=C4

PubChem CID

135567102

분자량

464.56

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indoles Phenylmethylamines Benzylamines Aralkylamines Substituted pyrroles Secondary ketimines Heteroaromatic compounds Azomethines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Phenylmethylamine - Benzylamine - Aralkylamine - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Secondary ketimine - Pyrrole - Azomethine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Ketimine - Carboxamide group - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 19 mg/mL warmed with 50ºC Water: bath (40.89 mM); Ethanol: 1 mg/mL (2.15 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 19
• DMSO(mM) 최대 용해도: 40.8989151
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 464.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 464.221 Da
• Monoisotopic Mass: 464.221 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 798.000
• 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