PI-3065 - Moligand™, 10mM in DMSO , Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta, CAS No.955977-50-1, Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta

CAS: 955977-50-1 Cat. No.: P427071 Formula: C₂₇H₃₁FN₆OS Peso molecolare: 506.64 PubChem CID: 24937012

QUALITÀ & PUREZZA Moligand™, 10mM in DMSO

Synonyms

6-[[4-(Cyclopropylmethyl)-1-piperazinyl]methyl]-2-(5-fluoro-1H-indol-4-yl)-4-(4-morpholinyl)-thieno[3,2-d]pyrimidine

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifiche

Sinonimi

6-[[4-(Cyclopropylmethyl)-1-piperazinyl]methyl]-2-(5-fluoro-1H-indol-4-yl)-4-(4-morpholinyl)-thieno[3,2-d]pyrimidine

Specifiche e purezza

Moligand™, 10mM in DMSO

Meccanismi biochimici e fisiologici

Potent and selective PI 3-kinase p110δinhibitor (IC50= 5 nM; Ki= 1.5 nM). Exhibits >100-fold selectivity over p100α, p100γand p100βisoforms (IC50values are 600, 910, >10,000 nM, respectively). Attenuates 4TI tumor growth and metastasisin vivo.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit beta;Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta

Nomi e identificatori

Pubchem Sid

528766643

Sorrisi canonici

C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)C5=C(C=CC6=C5C=CN6)F)N7CCOCC7

IUPAC Name

4-[6-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

InChIKey

YDNOHCOYQVZOMC-UHFFFAOYSA-N

INCHI

1S/C27H31FN6OS/c28-21-3-4-22-20(5-6-29-22)24(21)26-30-23-15-19(17-33-9-7-32(8-10-33)16-18-1-2-18)36-25(23)27(31-26)34-11-13-35-14-12-34/h3-6,15,18,29H,1-2,7-14,16-17H2

Isomeri SMILES

C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)C5=C(C=CC6=C5C=CN6)F)N7CCOCC7

PubChem CID

24937012

Peso molecolare

506.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Indoles 2,3,5-trisubstituted thiophenes Dialkylarylamines Aminopyrimidines and derivatives N-alkylpiperazines Aralkylamines Morpholines Imidolactams Aryl fluorides Benzenoids Pyrroles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Indole or derivatives - Thienopyrimidine - 2,3,5-trisubstituted thiophene - Dialkylarylamine - Aminopyrimidine - N-alkylpiperazine - Aralkylamine - Aryl fluoride - Aryl halide - 1,4-diazinane - Morpholine - Oxazinane - Piperazine - Pyrimidine - Benzenoid - Imidolactam - Thiophene - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Azacycle - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

PIK3CB Tchem Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (1 Activities)

Discover Target: PIK3CB

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

PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (2 Activities)

Discover Target: PIK3CD

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

PIK3R1 Tchem PI3-kinase p110-alpha/p85-alpha (2589 Activities)

Discover Target: PIK3R1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 506.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 506.226 Da
• Monoisotopic Mass: 506.226 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 748.000
• 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