PQR620 - 10mM in DMSO , CAS No.1927857-56-4

CAS: 1927857-56-4 Cat. No.: P422357 Formule: C₂₁H₂₅F₂N₇O₂ Poids moléculaire: 445.47 PubChem CID: 122412735

QUALITÉ & PURETÉ 10mM in DMSO

Synonyms

2-​Pyridinamine,5-​[4,​6-​bis(3-​oxa-​8-​azabicyclo[3.2.1]​oct-​8-​yl)​-​1,​3,​5-​triazin-​2-​yl]​-​4-​(difluoromethyl)​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Information

PQR620 is a novel, selective, orally bioavailable and brain penetrant dualTORC1/2inhibitor. PQR620 has anti-tumor activity across 56 lymphoma models with a median IC50 of 250 nM after 72 h of exposure.

Targets

TORC1 (Cell-based assay); TORC2 (Cell-free assay) 250 nM; 250 nM

In vitro

PQR620 is a novel brain penetrant dual TORC1/2 inhibitor with anti-tumor activity across 56 lymphoma cell lines with a median IC50 value of 250 nM after 72 h of exposure.

In vivo

PQR620 has in vivo anti-lymphoma activity and in vivo synergism with the BCL2 inhibitor venetoclax. The combination of PQR620 and venetoclax have stronger in vivo anti-tumor activity than the single agents in a xenograft model of GCB-DLBCL.

Cell Research(from reference)

Cell lines：56 lymphoma cell lines, ABC-DLBCL cell lines (TMD8, Ri-1), GCB-DLBCL cell lines (OCI-LY-1,SU-DHL-6, DoHH2) 

Concentrations：2 μM 

Incubation Time：24 h, 72 h 

Spécifications

Synonymes

2-​Pyridinamine,5-​[4,​6-​bis(3-​oxa-​8-​azabicyclo[3.2.1]​oct-​8-​yl)​-​1,​3,​5-​triazin-​2-​yl]​-​4-​(difluoromethyl)​-

Spécifications et pureté

10mM in DMSO

Mécanismes biochimiques et physiologiques

PQR620 is a novel, selective, orally bioavailable and brain penetrant dual TORC1/2 inhibitor. PQR620 has anti-tumor activity across 56 lymphoma models with a median IC50 of 250 nM after 72 h of exposure.

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Type d'action

INHIBITOR

Propriétés du produit

ALogP

2.434

Nombre de HBD

1

Liaison rotative

4

Noms et identifiants

Pubchem Sid

528766689

Sourires canoniques

C1CC2COCC1N2C3=NC(=NC(=N3)C4=CN=C(C=C4C(F)F)N)N5C6CCC5COC6

IUPAC Name

5-[4,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine

InChIKey

UGDKPWVVBKHRDK-KPWCQOOUSA-N

INCHI

1S/C21H25F2N7O2/c22-18(23)15-5-17(24)25-6-16(15)19-26-20(29-11-1-2-12(29)8-31-7-11)28-21(27-19)30-13-3-4-14(30)10-32-9-13/h5-6,11-14,18H,1-4,7-10H2,(H2,24,25)/t11-,12+,13-,14+

PubChem CID

122412735

Poids moléculaire

445.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Dialkylarylamines Oxepanes Halo-S-triazines Aminotriazines 2-halopyridines Morpholines Imidolactams Pyrrolidines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboximidamides Azacyclic compounds Amidines Primary amines Organopnictogen compounds Organofluorides Imines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Halo-s-triazine - 2-halopyridine - Oxepane - Aminotriazine - Amino-1,3,5-triazine - 1,3,5-triazine - Imidolactam - Triazine - Oxazinane - Morpholine - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Ether - Dialkyl ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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

Propriétés chimiques et physiques

• DMSO (mg/mL) Solubilité maximale: 20
• DMSO (mM) Solubilité maximale: 44.8964015534155
• Eau (mg/mL) Solubilité maximale: ˂1
• Poids moléculaire: 445.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 445.204 Da
• Monoisotopic Mass: 445.204 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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