BX-912 - Moligand™, ≥97% , Inhibitor of 3-phosphoinositide dependent protein kinase 1;Inhibitor of checkpoint kinase 1;Inhibitor of cyclin dependent kinase 2;Inhibitor of glycogen synthase kinase 3 beta;Inhibitor of kinase insert domain receptor;Inhibitor, Inhibitor of 3-phosphoinositide dependent protein kinase 1;Inhibitor of checkpoint kinase 1;Inhibitor of cyclin dependent kinase 2;Inhibitor of glycogen synthase kinase 3 beta;Inhibitor of kinase insert domain receptor;Inhibitor of protein kinase A

CAS: 702674-56-4 Cat. No.: B126138 Formule: C₂₀H₂₃BrN₈O Poids moléculaire: 471.36 Numéro CE: 809-821-6

GRADE & PURITY Moligand™, ≥97%

Synonyms

HY-11005 | N-(3-((4-((2-(1H-imidazol-4-yl)ethyl)amino)-5-bromopyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide;BX-912 | 1-Pyrrolidinecarboxamide, N-(3-((5-bromo-4-((2-(1H-imidazol-4-yl)ethyl)amino)-2-pyrimidinyl)amino)phenyl)- | BCP01898 | HMS3265J23

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

BX912 is a potent and specific PDK1 inhibitor with IC50 of 12 nM, 9- and 105- fold greater selectivity for PDK1 than PKA and PKC, respectively. In comparison to GSK3β, selectivity for PDK1 is 600-fold.
A potent and selective PDK-1 inhibitor that induces apoptosis

Specifications

Synonymes

HY-11005 | N-(3-((4-((2-(1H-imidazol-4-yl)ethyl)amino)-5-bromopyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide;BX-912 | 1-Pyrrolidinecarboxamide, N-(3-((5-bromo-4-((2-(1H-imidazol-4-yl)ethyl)amino)-2-pyrimidinyl)amino)phenyl)- | BCP01898 | HMS3265J23

Spécifications et pureté

Moligand™, ≥97%

Mécanismes biochimiques et physiologiques

BX-912 is a PDK-1 inhibitor. BX 912 suppresses growth in a number of cell lines and also induces apoptosis. Cell lines with elevated levels of AKT are >30-fold more sensitive to PDK1 inhibition by BX-912. This compound is a competitive inhibitor of PDK1,

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of 3-phosphoinositide dependent protein kinase 1;Inhibitor of checkpoint kinase 1;Inhibitor of cyclin dependent kinase 2;Inhibitor of glycogen synthase kinase 3 beta;Inhibitor of kinase insert domain receptor;Inhibitor of protein kinase A

Pureté

≥97%

Noms et identifiants

Pubchem Sid

528763538

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528763538

Sourires canoniques

C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br

IUPAC Name

N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

InChIKey

DMMILYKXNCVKOJ-UHFFFAOYSA-N

INCHI

1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)

Isomères SMILES

C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br

WGK Allemagne

3

Poids moléculaire

471.36

Reaxy-Rn

25497618

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25497618&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Pyrrolidinecarboxamides Aniline and substituted anilines Secondary alkylarylamines Aminopyrimidines and derivatives Halopyrimidines Aryl bromides Imidolactams Imidazoles Heteroaromatic compounds Ureas Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-1-carboxamide - Aniline or substituted anilines - Halopyrimidine - Secondary aliphatic/aromatic amine - Aminopyrimidine - Aryl bromide - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Pyrrolidine - Urea - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Cibles associées (humaines)

CDK2 Tchem Cyclin-dependent kinase 2 (1 Activities)

Discover Target: CDK2

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

PRKAR1A Tbio cAMP-dependent protein kinase type I-alpha regulatory subunit (0 Activities)

Discover Target: PRKAR1A

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

PRKAR2A Tchem cAMP-dependent protein kinase type II-alpha regulatory subunit (0 Activities)

Discover Target: PRKAR2A

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

PRKACB Tchem cAMP-dependent protein kinase catalytic subunit beta (0 Activities)

Discover Target: PRKACB

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

PRKACG Tchem cAMP-dependent protein kinase catalytic subunit gamma (0 Activities)

Discover Target: PRKACG

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

AURKA Tchem Aurora kinase A (1 Activities)

Discover Target: AURKA

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

KDR Tclin Vascular endothelial growth factor receptor 2 (1 Activities)

Discover Target: KDR

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

CHEK1 Tchem Serine/threonine-protein kinase Chk1 (1 Activities)

Discover Target: CHEK1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (1 Activities)

Discover Target: GSK3B

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

PRKAR1B Tbio cAMP-dependent protein kinase type I-beta regulatory subunit (0 Activities)

Discover Target: PRKAR1B

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

PRKAR2B Tchem cAMP-dependent protein kinase type II-beta regulatory subunit (0 Activities)

Discover Target: PRKAR2B

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

PRKACA Tchem cAMP-dependent protein kinase catalytic subunit alpha (0 Activities)

Discover Target: PRKACA

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

PDPK1 Tchem 3-phosphoinositide-dependent protein kinase 1 (1 Activities)

Discover Target: PDPK1

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

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

HepG2 (196354 Activities)

Explore this target

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

MARK3 Tchem Serine/threonine-protein kinase c-TAK1 (2532 Activities)

Discover Target: MARK3

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

TBK1 Tchem Serine/threonine-protein kinase TBK1 (3746 Activities)

Discover Target: TBK1

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

MARK4 Tchem MAP/microtubule affinity-regulating kinase 4 (1536 Activities)

Discover Target: MARK4

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 471.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 470.118 Da
• Monoisotopic Mass: 470.118 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 549.000
• 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