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CAL-130 (Hydrochloride)

CAT: 0804-HY-16122B-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-16122B-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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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
1431697-78-7
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-hydrochloride.html
Purity
98.74
Solubility
DMSO : 50 mg/mL (ultrasonic) |H2O : < 0.1 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1N(C2=CC=CC=C2C)C([C@H](C)NC3=C4N=CNC4=NC(N)=N3)=NC5=C1C(C)=CC=C5.[H]Cl
Molecular Formula
C23H23ClN8O
Molecular Weight
462.93
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
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PI3Kα; PI3Kβ; PI3Kγ; PI3Kδ

Chemical Information

CAL-130 (Hydrochloride)
CAS Number1431697-78-7
PubChem CID71576677
IUPAC Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride
Molecular FormulaC23H23ClN8O
Molecular Weight462.9
Topological Polar Surface Area125
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count33
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.Cl
InChI
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
InChIKey
XEUIGTXAJSGCRB-UQKRIMTDSA-N
Chemical Structure
2D Structure
2D structure of CAL-130 (Hydrochloride)
CAS: 1431697-78-7
CID: 71576677
Formula: C23H23ClN8O
MW: 462.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass462.1683351
Monoisotopic Mass462.1683351
Topological Polar Surface Area125 Ų
Heavy Atom Count33
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 Count2
Compound Is CanonicalizedYes

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