IPI-3063 - ≥98% , CAS No.1425043-73-7

CAS: 1425043-73-7 Cat. No.: I413740 Molecular Weight: 455.51

GRADE & PURITY ≥98%

Synonyms

5-​Pyrimidinecarbonitri​le,4-​amino-​6-​[[(1S)​-​1-​[8-​(1,​6-​dihydro-​1-​methyl-​6-​oxo-​3-​pyridinyl)​-​1,​2-​dihydro-​2-​(1-​methylethyl)​-​1-​oxo-​3-​isoquinolinyl]​ethyl]​amino]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

IPI-3063 is a potent and selectivep110δinhibitor with biochemical IC50 of 2.5 ± 1.2 nM and IC50 values for the other class I PI3K isoforms (p110α, p110β, p110γ) are at least 400-fold higher.

Targets

p110δ (Cell-free assay) 2.5 nM

In vitro

IPI-3063 is a p110δ selective compound with an IC50\u2009=\u20090.1\u2009nM in p110δ-specific cell-based assays and cellular IC50 values for the other class I PI3K isoforms are at least 1,000-fold higher. IPI-3063 potently reduces mouse B cell proliferation, survival, and plasmablast differentiation.

In vivo

IPI-3063 has good pharmacokinetics in mice.

Cell Research(from reference)

Cell lines：purified mouse B cells 

Concentrations：0.01, 0.1, 1, 10, 30, 100\u2009nM 

Incubation Time：48 h 

Specifications

Synonyms

5-​Pyrimidinecarbonitri​le, 4-​amino-​6-​[[(1S)​-​1-​[8-​(1, ​6-​dihydro-​1-​methyl-​6-​oxo-​3-​pyridinyl)​-​1, ​2-​dihydro-​2-​(1-​methylethyl)​-​1-​oxo-​3-​isoquinolinyl]​ethyl]​amino]​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

IPI-3063 is a potent and selective p110δ inhibitor with biochemical IC50 of 2.5\u2009±\u20091.2 nM and IC50 values for the other class I PI3K isoforms (p110α, p110β, p110γ) are at least 400-fold higher.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772010
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772010
• Canonical Smiles: CC(C)N1C(=CC2=C(C1=O)C(=CC=C2)C3=CN(C(=O)C=C3)C)C(C)NC4=NC=NC(=C4C#N)N
• IUPAC Name: 4-amino-6-[[(1S)-1-[8-(1-methyl-6-oxopyridin-3-yl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• InChIKey: OBHAYOJCPNWKBL-HNNXBMFYSA-N
• INCHI: 1S/C25H25N7O2/c1-14(2)32-20(15(3)30-24-19(11-26)23(27)28-13-29-24)10-16-6-5-7-18(22(16)25(32)34)17-8-9-21(33)31(4)12-17/h5-10,12-15H,1-4H3,(H3,27,28,29,30)/t15-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC2=C(C(=CC=C2)C3=CN(C(=O)C=C3)C)C(=O)N1C(C)C)NC4=NC=NC(=C4C#N)N
• Molecular Weight: 455.51
• Reaxy-Rn: 45871868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45871868&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridinones Dihydropyridines Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Aminopyrimidine - Dihydropyridine - Pyridinone - Hydropyridine - Pyridine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Lactam - Nitrile - Carbonitrile - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 91 mg/mL (199.77 mM); Ethanol: 12 mg/mL (26.34 mM); Water: Insoluble
• Molecular Weight: 455.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 455.207 Da
• Monoisotopic Mass: 455.207 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 962.000
• 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