PLX51107 - 10mM in DMSO , CAS No.1627929-55-8

CAS: 1627929-55-8 Cat. No.: P421988 Formula: C₂₆H₂₂N₄O₃ Peso molecolare: 438.48 PubChem CID: 90448953

GRADE & PURITY 10mM in DMSO

Synonyms

HY-111422 | PLX 51107 [WHO-DD] | NSC806595 | NSC-806595 | A930121 | W758F1L9ND | EX-A1824 | BRD4 inhibitor PLX51107 | C26H22N4O3 | PLX51107 | PLX-51107 | 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic ac

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Information

PLX51107 PLX51107 is as a novel BET inhibitor with modest preference for bromodomain-1 (BD1) versus bromodomain-2 (BD2) within each BET protein (Kd = 1.6, 2.1, 1.7, and 5 nM for BD1 and 5.9, 6.2, 6.1 and 120 nM for BD2 of BRD2, BRD3, BRD4, and BRDT, respectively. Among non-BET proteins, PLX51107 shows significant interactions only with the bromodomains of CBP and EP300 (p300) (Kd in the 100 nM range).

Targets

BRD2 BD1 (Cell-free assay); BRD4 BD1 (Cell-free assay); BRD3 BD1 (Cell-free assay); BRDT BD1 (Cell-free assay); BRD2 BD2 (Cell-free assay) 31640,1.6 nM(Kd); 1.7 nM(Kd); 2.1 nM(Kd) ;5 nM(Kd); 5.9 nM(Kd)

In vitro

In a set of cell cultures, short-term (4h) treatment of PLX51107 result in robust change in PD markers but do not induce an immediate apoptotic response. Induction of apoptosis occurrs after prolonged treatment (16 hours or more of continuous exposure). PLX51107 induces accumulation of p21 and IκBα, reduced levels of cMYC, and modulation of pro- and anti-apoptotic proteins.

In vivo

PLX51107 is well tolerated in mice. The half-life of PLX51107 is relative short in rodents and dogs (<3 h). PLX51107 demonstrates in vivo antitumor effects in preclinical models of CLL and aggressive lymphoma.

Specifications

Sinonimi

HY-111422 | PLX 51107 [WHO-DD] | NSC806595 | NSC-806595 | A930121 | W758F1L9ND | EX-A1824 | BRD4 inhibitor PLX51107 | C26H22N4O3 | PLX51107 | PLX-51107 | 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic ac

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

PLX51107 is as a novel BET inhibitor with modest preference for bromodomain-1 (BD1) versus bromodomain-2 (BD2) within each BET protein (Kd = 1.6, 2.1, 1.7, and 5 nM for BD1 and 5.9, 6.2, 6.1 and 120 nM for BD2 of BRD2, BRD3, BRD4, and BRDT, respectively.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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Tipo di azione

INHIBITOR

Nomi e identificatori

• Pubchem Sid: 528766665
• Sorrisi canonici: CC1=C(C(=NO1)C)C2=CC3=C(C(=CN3C(C)C4=CC=CC=N4)C5=CC=C(C=C5)C(=O)O)N=C2
• IUPAC Name: 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• InChIKey: AMSUHYUVOVCWTP-INIZCTEOSA-N
• INCHI: 1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1
• Isomeri SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C(=CN3[C@@H](C)C4=CC=CC=N4)C5=CC=C(C=C5)C(=O)O)N=C2
• PubChem CID: 90448953
• Peso molecolare: 438.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrolopyridines Benzoic acids Benzoyl derivatives Pyridines and derivatives Isoxazoles Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrole - Benzoic acid or derivatives - Benzoic acid - Pyrrolopyridine - Benzoyl - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Azole - Isoxazole - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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)

BRD4 Tchem Bromodomain-containing protein 4 (2 Activities)

Discover Target: BRD4

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

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

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

Obiettivi associati (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 438.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 438.169 Da
• Monoisotopic Mass: 438.169 Da
• Topological Polar Surface Area: 94.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 684.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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