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PI3Kγ inhibitor 1

CAT: 0804-HY-10549Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-10549Size:1 Each
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Description
PI3Kγ inhibitor 1 is a PI3Kδ and PI3Kγ inhibitor extracted from patent WO2014004470A1, Compound 168 in Table 4, has IC50s of <100 nM.
CAS Number
1172118-03-4
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/pi3k_gamma_-inhibitor-1.html
Solubility
10 mM in DMSO
Smiles
O=C1N(C2=CC=CC=C2C)C(CN3N=C(C4=CC=C(N=C(NC(C)=O)S5)C5=C4)C6=C3N=CN=C6N)=CC7=CC=CC(C)=C71
Molecular Formula
C32H26N8O2S
Molecular Weight
586.67
References & Citations
[1]Vito J. Palombella, et al. Treatment of lupus, fibrotic conditions, and inflammatory myopathies and other disorders using pi3 kinase inhibitors. WO 2014004470 A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PI3Kα; PI3Kβ; PI3Kγ; PI3Kδ

Chemical Information

PI3Kgamma inhibitor 1
CAS Number1172118-03-4
PubChem CID44123663
IUPAC NameN-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
Molecular FormulaC32H26N8O2S
Molecular Weight586.7
XLogP5
Topological Polar Surface Area160
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count43
Formal Charge0
Complexity1090
SMILES
CC1=C2C(=CC=C1)C=C(N(C2=O)C3=CC=CC=C3C)CN4C5=NC=NC(=C5C(=N4)C6=CC7=C(C=C6)N=C(S7)NC(=O)C)N
InChI
InChI=1S/C32H26N8O2S/c1-17-7-4-5-10-24(17)40-22(13-20-9-6-8-18(2)26(20)31(40)42)15-39-30-27(29(33)34-16-35-30)28(38-39)21-11-12-23-25(14-21)43-32(37-23)36-19(3)41/h4-14,16H,15H2,1-3H3,(H2,33,34,35)(H,36,37,41)
InChIKey
UHZBJJRBPXOONG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PI3Kgamma inhibitor 1
CAS: 1172118-03-4
CID: 44123663
Formula: C32H26N8O2S
MW: 586.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.7
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass586.18994328
Monoisotopic Mass586.18994328
Topological Polar Surface Area160 Ų
Heavy Atom Count43
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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