BI-4464 - ≥97% , CAS No.1227948-02-8

CAS: 1227948-02-8 Cat. No.: B413513 분자식: C₂₈H₂₈F₃N₅O₄ 분자량: 555.55

GRADE & PURITY ≥97%

Synonyms

3-Methoxy-N-(1-methylpiperidin-4-yl)-4-((4-((3-oxo-2,3-dihydro-1H-inden-4-yl)oxy)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

BI-4464 is a highly selective ATP competitive inhibitor of PTK2/FAK , with an IC50 of 17 nM.

Targets

PTK2/FAK (Cell-free assay) 17 nM

Specifications

동의어

3-Methoxy-N-(1-methylpiperidin-4-yl)-4-((4-((3-oxo-2,3-dihydro-1H-inden-4-yl)oxy)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

BI-4464 is a highly selective ATP competitive inhibitor of PTK2/FAK, with an IC50 of 17 nM.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥97%

제품 특성

• ALogP: 4.531
• hba_count: 6
• HBD 수: 2
• 회전 가능한 결합: 8

이름과 식별자

• Pubchem Sid: 488201930
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201930
• 정식 스마일: CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)CC5)C(F)(F)F)OC
• IUPAC Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• InChIKey: QUSSZSMDFABHLI-UHFFFAOYSA-N
• INCHI: 1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)
• 이성체 SMILES: CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)CC5)C(F)(F)F)OC
• 분자량: 555.55
• Reaxy-Rn: 20458328
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20458328&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Indanones Benzamides Methoxyanilines Anisoles Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes Phenoxy compounds Aminopyrimidines and derivatives Alkyl aryl ethers Piperidines Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Indanone - Benzamide - Benzoic acid or derivatives - Indane - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Pyrimidine - Piperidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Ketone - Carboxamide group - Azacycle - Secondary amine - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Amine - Alkyl fluoride - Alkyl halide - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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)

PTK2 Tclin Focal adhesion kinase 1 (3 Activities)

Discover Target: PTK2

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

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

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

HuCCT-1 (128 Activities)

Explore this target

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

Huh-7 (12904 Activities)

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

SK-HEP1 (1155 Activities)

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

SNU-398 (481 Activities)

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

HepG2 (196354 Activities)

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

HLE (117 Activities)

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

SNU-387 (161 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 25 mg/mL (45.0 mM); Ethanol: 18 mg/mL (32.4 mM); Water: Insoluble
• 감도: Moisture sensitive
• DMSO(mg/mL) 최대 용해도: 25
• DMSO(mM) 최대 용해도: 45.0004500045001
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 555.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 555.209 Da
• Monoisotopic Mass: 555.209 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 886.000
• 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