CAL-130 Hydrochloride - ≥98% , CAS No.1431697-78-7

CAS: 1431697-78-7 Cat. No.: C647110 Molecular Weight: 462.93 PubChem CID: 71576677

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

CAL-130 is a PI3Kδ and PI3Kγ inhibitor with IC 50 s of 1.3 and 6.1 nM, respectively.

In Vitro

CAL-130 preferentially inhibits the function of both p110γ and p110δ catalytic domains. IC 50 values of CAL-130 are 1.3 and 6.1 nM for p110δ and p110γ, respectively, as compared to 115 and 56 nM for p110α and p110β. CAL-130 does not inhibit additional intracellular signaling pathways (i.e., p38 MAPK or insulin receptor tyrosine kinase) that are critical for general cell function and survival. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

The clinical significance of interfering with the combined activities of PI3Kγ and PI3Kδ is determined by administering CAL-130 to Lck/Pten fl/fl mice with established T cell acute lymphoblastic leukemia (T-ALL). Candidate animals for survival studies are ill appearing, have a white blood cell (WBC) count above 45,000 μL -1 , evidence of blasts on peripheral smear, and a majority of circulation cells (>75%) staining double positive for Thy1.2 and Ki-67. Mice receive an oral dose (10 mg/kg) of CAL-130 every 8 hr for a period of 7 days and are then followed until moribund. Despite the limited duration of therapy, CAL-130 is highly effective in extending the median survival for treated animals to 45 days as compared 7.5 days for the control group . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:p110δ 1.3 nM (IC 50 ) p110γ 6.1 nM (IC 50 ) p110β 56 nM (IC 50 ) p110α 115 nM (IC 50 )

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CAL-130 is a PI3Kδ and PI3Kγ inhibitor with IC 50 s of 1.3 and 6.1 nM, respectively.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)C(C)NC4=NC(=NC5=C4NC=N5)N.Cl
• IUPAC Name: 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride
• InChIKey: XEUIGTXAJSGCRB-UQKRIMTDSA-N
• INCHI: 1S/C23H22N8O.ClH/c1-12-7-4-5-10-16(12)31-21(28-15-9-6-8-13(2)17(15)22(31)32)14(3)27-20-18-19(26-11-25-18)29-23(24)30-20;/h4-11,14H,1-3H3,(H4,24,25,26,27,29,30);1H/t14-;/m0./s1
• Isomeric SMILES: CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)[C@H](C)NC4=NC(=NC5=C4NC=N5)N.Cl
• PubChem CID: 71576677
• Molecular Weight: 462.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Quinazolines Toluenes Pyrimidones Aminopyrimidines and derivatives Imidolactams Imidazoles Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Quinazoline - Aminopyrimidine - Pyrimidone - Toluene - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactam - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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: DMSO : 50 mg/mL (108.01 mM; Need ultrasonic) H2O : <0.1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)
• Molecular Weight: 462.900 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 462.168 Da
• Monoisotopic Mass: 462.168 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 731.000
• 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: 2

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