General Information of the Compound
Compound ID
CP0575575
Compound Name
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-[(2R)-1-hydroxypropan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Structure
Formula
C24H28N6O3
Molecular Weight
448.527
Canonical SMILES
C[C@H](CO)NC(=O)c1c(N)nn2ccc(nc12)-c1cc2CN([C@@H](C)C3CC3)C(=O)c2c(C)c1
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InChI
InChI=1S/C24H28N6O3/c1-12-8-16(9-17-10-29(24(33)19(12)17)14(3)15-4-5-15)18-6-7-30-22(27-18)20(21(25)28-30)23(32)26-13(2)11-31/h6-9,13-15,31H,4-5,10-11H2,1-3H3,(H2,25,28)(H,26,32)/t13-,14+/m1/s1
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InChIKey
RBSFIASCXZWSQM-KGLIPLIRSA-N
Physicochemical Property
logP
2.15182
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
125.85
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 168295683
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01029, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 186 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.5 nM