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CAL-130

CAT: 0804-HY-16122ASize: 1 EachDry Ice: NoHazardous: No
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Description
CAL-130 is a PI3Kδ and PI3Kγ inhibitor with IC50s of 1.3 and 6.1 nM, respectively.
CAS Number
1431697-74-3
UNSPSC
12352005
Target
PI3K
Type
Reference compound
Related Pathways
PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cal-130.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C2=CC=CC=C2C)C([C@H](C)NC3=C4N=CNC4=NC(N)=N3)=NC5=C1C(C)=CC=C5
Molecular Formula
C23H22N8O
Molecular Weight
426.47
References & Citations
[1]Subramaniam Prem S, et al. Targeting nonclassical oncogenes for therapy in T-ALL. Cancer cell (2012), 21 (4), 459-72.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PI3Kα; PI3Kβ; PI3Kγ; PI3Kδ

Chemical Information

2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CAS Number1431697-74-3
PubChem CID71576676
IUPAC Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
Molecular FormulaC23H22N8O
Molecular Weight426.5
XLogP3.4
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity731
SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)[C@H](C)NC4=NC(=NC5=C4NC=N5)N
InChI
InChI=1S/C23H22N8O/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)/t14-/m0/s1
InChIKey
PUYVJBBSBPUKBT-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CAS: 1431697-74-3
CID: 71576676
Formula: C23H22N8O
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass426.19165736
Monoisotopic Mass426.19165736
Topological Polar Surface Area125 Ų
Heavy Atom Count32
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5766259CAL-130
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A15030-100CAL-130 100mg
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A15031-50CAL-130 Hydrochloride 50mg

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