TP 064 - Moligand™, ≥98% , CAS No.2080306-20-1

CAS: 2080306-20-1 Cat. No.: T288253 분자식: C₂₈H₃₄N₄O₂ 분자량: 458.6 PubChem CID: 122707126

등급 & 순도 Moligand™, ≥98%

Synonyms

N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Application:

TP 064 is a potent and selective PRMT4 inhibitor; inhibits methylation of H3 (1-25) and MED12 (IC50 values are <10 and 43 nM, respectively). Exhibits >100-fold selectivity over other histone methyltransferases and non-epigenetic targets. Inhibits proliferation of certain multiple myeloma cell lines, arresting cells in G1 phase. TP 064 can be used in vivo. TP 064 inhibits the monocyte/macrophage-driven inflammation in ex vivo.

사양

동의어

N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Potent and selective PRMT4 inhibitor; inhibits methylation of H3 (1-25) and MED12 (IC50values are <10 and 43 nM, respectively). Exhibits >100-fold selectivity over other histone methyltransferases and non-epigenetic targets. Inhibits proliferation of cert

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

Pubchem Sid

528767423

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528767423

정식 스마일

CNCCN1CCC(CC1)C2=NC=CC(=C2)CN(C)C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4

IUPAC Name

N-methyl-N-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]pyridin-4-yl]methyl]-3-phenoxybenzamide

InChIKey

VUIITYLFSAXKIQ-UHFFFAOYSA-N

INCHI

1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3

이성체 SMILES

CNCCN1CCC(CC1)C2=NC=CC(=C2)CN(C)C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4

PubChem CID

122707126

분자량

458.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Aralkylamines Pyridines and derivatives Piperidines Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Phenol ether - Benzoyl - Aralkylamine - Pyridine - Piperidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

MCF7 (126967 Activities)

Explore this target

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

관련 대상(비인간)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Carm1 Histone-arginine methyltransferase CARM1 (53 Activities)

Discover Target: Carm1

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO: 125mg/mL (272.57mM), ultrasonic and warming and heat to 60℃
• 감도: Moisture sensitive
• 분자량: 458.600 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 458.268 Da
• Monoisotopic Mass: 458.268 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 603.000
• 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