PFI-3 - Moligand™, ≥98% , Inhibitor of polybromo 1;Inhibitor of SWI/SNF related; matrix associated; actin dependent regulator of chromatin; subfamily a; member 4, CAS No.1819363-80-8, Inhibitor of polybromo 1;Inhibitor of SWI/SNF related; matrix associated; actin dependent regulator of chromatin; subfamily a; member 4

CAS: 1819363-80-8 Cat. No.: P275992 Peso molecular: 321.4 PubChem CID: 78243717

GRADE & PURITY Moligand™, ≥98%

Synonyms

(E)-1-(2-Hydroxyphenyl)-3-((1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one | PFI 3

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Shipped at 4°C. Store at -20°C. Store In the Dark.

Specifications

Sinónimos

(E)-1-(2-Hydroxyphenyl)-3-((1R, 4R)-5-(pyridin-2-yl)-2, 5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one | PFI 3

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Potent and selective inhibitor of Polybromo (Kd = 48 nM) and SMARCA4 (K d = 89\xa0nM). Also inhibits SMARCA2. Displays high specificity for Family VIII bromodomains. PFI-3 displays selectivity against a range of other kinases.

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of polybromo 1;Inhibitor of SWI/SNF related; matrix associated; actin dependent regulator of chromatin; subfamily a; member 4

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504772422
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772422
• Sonrisas canónicas: C1C2CN(C1CN2C3=CC=CC=N3)C=CC(=O)C4=CC=CC=C4O
• IUPAC Name: (E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
• INCHI: 1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
• Isómeros SMILES: C1[C@@H]2CN([C@H]1CN2C3=CC=CC=N3)/C=C/C(=O)C4=CC=CC=C4O
• PubChem CID: 78243717
• Términos de entrada MeSH: PF-06687252;PFI-3 compound
• Peso molecular: 321.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Aryl ketones Benzoyl derivatives Dialkylarylamines 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aminopyridines and derivatives Imidolactams Vinylogous amides Vinylogous acids Acryloyl compounds Pyrrolidines Enones Heteroaromatic compounds Trialkylamines Azacyclic compounds Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Aryl ketone - Dialkylarylamine - Benzoyl - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Aminopyridine - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Imidolactam - Benzenoid - Monocyclic benzene moiety - Enone - Heteroaromatic compound - Acryloyl-group - Vinylogous amide - Vinylogous acid - Alpha,beta-unsaturated ketone - Pyrrolidine - Ketone - Tertiary aliphatic amine - Tertiary amine - Enamine - Allylamine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

Objetivos asociados (humanos)

SMARCA4 Tchem Transcription activator BRG1 (4 Activities)

Discover Target: SMARCA4

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

PBRM1 Tchem Protein polybromo-1 (4 Activities)

Discover Target: PBRM1

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

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

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

ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

Discover Target: ADRA1B

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

786-0 (47912 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

PBRM1 Tchem Protein polybromo-1 (712 Activities)

Discover Target: PBRM1

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

SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)

Discover Target: SMARCA2

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

SMARCA4 Tchem Transcription activator BRG1 (263 Activities)

Discover Target: SMARCA4

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

HEK-293T (167025 Activities)

Explore this target

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

LN-229 (376 Activities)

Explore this target

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

Objetivos asociados (no humanos)

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

C3H 10T1/2 (488 Activities)

Explore this target

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

C2C12 (756 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• Peso molecular: 321.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 321.148 Da
• Monoisotopic Mass: 321.148 Da
• Topological Polar Surface Area: 56.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 495.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referencias

1. Xuan Ren, Jianchun Xu, Qingsong Xue, Yi Tong, Tairan Xu, Jinli Wang, Ting Yang, Yuan Chen, Deshun Shi, Xiangping Li.  (2023)  BRG1 enhances porcine iPSC pluripotency through WNT/β-catenin and autophagy pathways.  THERIOGENOLOGY,      [PMID:38000125] [10.1016/j.theriogenology.2023.11.014]

2. Ren Xuan, Huang Shihai, Xu Jianchun, Xue Qingsong, Xu Tairan, Shi Deshun, Ma Shinan, Li Xiangping.  (2024)  BRG1 improves reprogramming efficiency by enhancing glycolytic metabolism.  CELLULAR AND MOLECULAR LIFE SCIENCES,  81  (1): (1-14).  [PMID:39643758] [10.1007/s00018-024-05527-2]