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PI3Kdelta inhibitor 1

CAT: 0013-GTR19205129-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205129-01Size:25 mg
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Description
PI3Kδ inhibitor 1 is a highly potent and selective oral small molecule targeting the delta isoform of PI3K, exhibiting an IC50 of 1.3 nM. It is a valuable research tool for investigating B-cell malignancies, inflammatory diseases, and immune disorders in both cellular and animal models.
CAS Number
2242109-74-4
Field of Research
Pharmacology & Drug Discovery, Signal Transduction
Smiles
O (C[C@H]1CN (CCC2CCOCC2) CCC1) C3=C4C (=NC (=C3) C=5C=C (NS (C) (=O) =O) C (OC) =NC5) N (C) N=C4
Molecular Formula
C27H38N6O5S
Molecular Weight
558.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PI3Kdelta Inhibitor 1
CAS Number2242109-74-4
PubChem CID138319687
IUPAC NameN-[2-methoxy-5-[1-methyl-4-[[(3R)-1-[2-(oxan-4-yl)ethyl]piperidin-3-yl]methoxy]pyrazolo[5,4-b]pyridin-6-yl]-3-pyridinyl]methanesulfonamide
Molecular FormulaC27H38N6O5S
Molecular Weight558.7
XLogP2.4
Topological Polar Surface Area129
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity871
SMILES
CN1C2=C(C=N1)C(=CC(=N2)C3=CC(=C(N=C3)OC)NS(=O)(=O)C)OC[C@@H]4CCCN(C4)CCC5CCOCC5
InChI
InChI=1S/C27H38N6O5S/c1-32-26-22(16-29-32)25(14-23(30-26)21-13-24(31-39(3,34)35)27(36-2)28-15-21)38-18-20-5-4-9-33(17-20)10-6-19-7-11-37-12-8-19/h13-16,19-20,31H,4-12,17-18H2,1-3H3/t20-/m1/s1
InChIKey
IHEZCWZVYIBFRC-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of PI3Kdelta Inhibitor 1
CAS: 2242109-74-4
CID: 138319687
Formula: C27H38N6O5S
MW: 558.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.7
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass558.26243951
Monoisotopic Mass558.26243951
Topological Polar Surface Area129 Ų
Heavy Atom Count39
Formal Charge0
Complexity871
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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MBS3843706-01PI3Kdelta inhibitor 1
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