MRK-740 - Moligand™, ≥99% , CAS No.2387510-80-5

CAS: 2387510-80-5 Cat. No.: M650325 분자식: C₂₅H₃₂N₆O₃ 분자량: 464.56 PubChem CID: 137331596

GRADE & PURITY Moligand™, ≥99%

Synonyms

3-(3,5-Dimethoxyphenyl)-5-(1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-4-yl)-1,2,4-oxadiazole

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

MRK-740, a chemical probe, is a potent, selective and substrate-competitive PRDM9 histone methyltransferase inhibitor with an IC50 of 80?nM. MRK-740 is more selective for PRDM9 than other histone methyltransferases and other non-epigenetic targets. MRK-740 reduces PRDM9-dependent trimethylation of H3K4 (IC50=0.8μM)

Specifications

동의어

3-(3,5-Dimethoxyphenyl)-5-(1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-4-yl)-1,2,4-oxadiazole

사양 및 순도

Moligand™, ≥99%

생화학 및 생리적 메커니즘

MRK-740 is a potent, selective and substrate-competitive PRDM9 histone methyltransferase inhibitor with an IC 50 of 80u2009nM. MRK-740 is more selective for PRDM9 than other histone methyltransferases and other non-epigenetic targets. MRK-740 reduces PRDM

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

CC1=NC=CC(=C1)N2CCC3(CC2)CN(CCN3C)C4=NC(=NO4)C5=CC(=CC(=C5)OC)OC

IUPAC Name

3-(3,5-dimethoxyphenyl)-5-[1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole

InChIKey

NZYTZRHHBAJPKN-UHFFFAOYSA-N

INCHI

1S/C25H32N6O3/c1-18-13-20(5-8-26-18)30-9-6-25(7-10-30)17-31(12-11-29(25)2)24-27-23(28-34-24)19-14-21(32-3)16-22(15-19)33-4/h5,8,13-16H,6-7,9-12,17H2,1-4H3

이성체 SMILES

CC1=NC=CC(=C1)N2CCC3(CC2)CN(CCN3C)C4=NC(=NO4)C5=CC(=CC(=C5)OC)OC

PubChem CID

137331596

분자량

464.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Phenyloxadiazoles Dimethoxybenzenes Azaspirodecane derivatives Phenoxy compounds Dialkylarylamines Anisoles N-methylpiperazines Methylpyridines Aminopyridines and derivatives Alkyl aryl ethers Piperidines Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenyl-1,2,4-oxadiazole - M-dimethoxybenzene - Dimethoxybenzene - Azaspirodecane - Phenoxy compound - Methoxybenzene - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenol ether - Anisole - Methylpyridine - N-alkylpiperazine - N-methylpiperazine - Aminopyridine - Alkyl aryl ether - Benzenoid - Pyridine - Piperidine - Monocyclic benzene moiety - Heteroaromatic compound - Oxadiazole - Azole - 1,2,4-oxadiazole - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

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

HRH3 Tclin Histamine H3 receptor (10389 Activities)

Discover Target: HRH3

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

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

PRDM9 Tbio Histone-lysine N-methyltransferase PRDM9 (46 Activities)

Discover Target: PRDM9

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

HEK-293T (167025 Activities)

Explore this target

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

PRDM12 Tbio PR domain zinc finger protein 12 (1 Activities)

Discover Target: PRDM12

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

PRDM16 Tbio Histone-lysine N-methyltransferase PRDM16 (1 Activities)

Discover Target: PRDM16

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

PRDM14 Tbio PR domain zinc finger protein 14 (1 Activities)

Discover Target: PRDM14

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

PRDM11 Tbio PR domain-containing protein 11 (1 Activities)

Discover Target: PRDM11

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

PRDM6 Tbio Putative histone-lysine N-methyltransferase PRDM6 (1 Activities)

Discover Target: PRDM6

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

PRDM13 Tbio PR domain zinc finger protein 13 (1 Activities)

Discover Target: PRDM13

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

PRDM1 Tbio PR domain zinc finger protein 1 (1 Activities)

Discover Target: PRDM1

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

PRDM7 Tdark Histone-lysine N-methyltransferase PRDM7 (1 Activities)

Discover Target: PRDM7

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

PRDM2 Tbio PR domain zinc finger protein 2 (1 Activities)

Discover Target: PRDM2

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

PRDM10 Tbio PR domain zinc finger protein 10 (1 Activities)

Discover Target: PRDM10

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

PRDM8 Tbio PR domain zinc finger protein 8 (1 Activities)

Discover Target: PRDM8

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 40 mg/mL (86.10 mM; Need ultrasonic and warming)
• 분자량: 464.600 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 464.254 Da
• Monoisotopic Mass: 464.254 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 651.000
• 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

자주 묻는 질문

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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 2387510-80-5, the molecular formula is C25H32N6O3, and the molecular weight is 464.56 g/mol. InChIKey NZYTZRHHBAJPKN-UHFFFAOYSA-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.