OICR 9429 - Moligand™, ≥98% (HPLC) , Inhibitor of WD repeat domain 5, CAS No.1801787-56-3, Inhibitor of WD repeat domain 5

CAS: 1801787-56-3 Cat. No.: O287472 Formula: C₂₉H₃₂F₃N₅O₃ Peso molecolare: 555.59 Numero EC: 109-667-3

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N-[2-(4-Metilpiperazin-1-il)-5-[3-(morfolin-4-ilmetil)fenil]fenil]-6-oxo-4-(trifluorometil)-1,6-diidropiridina-3-carbossamide | OICR-9429 | Acido 6-osso-4-trifluorometil-1,6-diidro-piridina-3-carbossilico [4-(4-metil-piperazin-1-il)-3′-morfolin-4-il

Storage

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Specifications

Sinonimi

N-[2-(4-Metilpiperazin-1-il)-5-[3-(morfolin-4-ilmetil)fenil]fenil]-6-oxo-4-(trifluorometil)-1,6-diidropiridina-3-carbossamide | OICR-9429 | Acido 6-osso-4-trifluorometil-1,6-diidro-piridina-3-carbossilico [4-(4-metil-piperazin-1-il)-3′-morfolin-4-il

Specifiche e purezza

Moligand™, ≥98% (HPLC)

Meccanismi biochimici e fisiologici

Antagonista WDR5 ad alta affinità (Kd = 93 nM; IC50 = 64 nM); interrompe l'interazione WDR5-MLL. Selettività per WDR5 rispetto a 22 metiltransferasi e a un gruppo di chinasi, GPCR, canali ionici e trasportatori. Riduce la vitalità delle cellule di leucemi

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of WD repeat domain 5

Purezza

≥98%(HPLC)

Nomi e identificatori

Pubchem Sid

504772628

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772628

Sorrisi canonici

CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC=CC(=C3)CN4CCOCC4)NC(=O)C5=CNC(=O)C=C5C(F)(F)F

IUPAC Name

N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

InChIKey

DJOVLOYCGXNVPI-UHFFFAOYSA-N

INCHI

1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)

Isomeri SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC=CC(=C3)CN4CCOCC4)NC(=O)C5=CNC(=O)C=C5C(F)(F)F

Termini MeSH

N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-(1,1'-biphenyl)-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide;OICR-9429

Peso molecolare

555.59

Reaxy-Rn

29087161

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29087161&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpiperazines Biphenyls and derivatives N-arylpiperazines Nicotinamides Aniline and substituted anilines Benzylamines Phenylmethylamines Dialkylarylamines Aralkylamines Pyridinones Dihydropyridines N-methylpiperazines Morpholines Heteroaromatic compounds Vinylogous amides Lactams Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Biphenyl - Phenylpiperazine - N-arylpiperazine - Nicotinamide - Pyridine carboxylic acid or derivatives - Benzylamine - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Pyridinone - Dihydropyridine - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - Morpholine - Pyridine - 1,4-diazinane - Piperazine - Oxazinane - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Lactam - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Oxacycle - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = 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

Obiettivi associati (umani)

WDR5 Tchem WD repeat-containing protein 5 (3 Activities)

Discover Target: WDR5

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

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

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)

Discover Target: DNMT1

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

U2OS (164939 Activities)

Explore this target

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

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)

Discover Target: SETD7

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

PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)

Discover Target: PRMT1

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)

Discover Target: EHMT1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

WDR5 Tchem WD repeat-containing protein 5 (979 Activities)

Discover Target: WDR5

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

PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)

Discover Target: PRMT6

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

PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)

Discover Target: PRMT5

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

DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)

Discover Target: DOT1L

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

KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)

Discover Target: KMT5A

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

SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)

Discover Target: SUV39H2

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

SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)

Discover Target: SMYD2

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

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)

Discover Target: EZH2

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

EZH1 Tchem Histone-lysine N-methyltransferase EZH1 (112 Activities)

Discover Target: EZH1

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

KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)

Discover Target: KMT5C

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

KMT5B Tchem Histone-lysine N-methyltransferase SUV420H1 (49 Activities)

Discover Target: KMT5B

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

SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)

Discover Target: SETDB1

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

NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)

Discover Target: NSD2

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

NSD3 Tchem Histone-lysine N-methyltransferase NSD3 (55 Activities)

Discover Target: NSD3

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

PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 Activities)

Discover Target: PRMT8

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

NSD1 Tbio Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific (52 Activities)

Discover Target: NSD1

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

TDRD3 Tbio Tudor domain-containing protein 3 (4 Activities)

Discover Target: TDRD3

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

PRMT9 Tbio Protein arginine N-methyltransferase 9 (5 Activities)

Discover Target: PRMT9

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

Obiettivi associati (non umani)

Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

Discover Target: Htr7

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 27.78, Max Conc. mM: 50
• Peso molecolare: 555.600 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 555.246 Da
• Monoisotopic Mass: 555.246 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 972.000
• 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

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. 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 1801787-56-3, the molecular formula is C29H32F3N5O3, and the molecular weight is 555.59 g/mol. InChIKey DJOVLOYCGXNVPI-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.