General Information of the Compound
Compound ID
CP0010843
Compound Name
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
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Structure
Formula
C20H15ClN8O
Molecular Weight
418.848
Canonical SMILES
Nc1ncc(C#N)c(n1)N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
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InChI
InChI=1S/C20H15ClN8O/c21-14-6-9-28-16(14)19(30)29(13-4-2-1-3-5-13)18(26-28)15-7-8-27(15)17-12(10-22)11-24-20(23)25-17/h1-6,9,11,15H,7-8H2,(H2,23,24,25)/t15-/m0/s1
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InChIKey
UOPPKPSZIRYWNN-HNNXBMFYSA-N
Physicochemical Property
logP
2.33388
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
118.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
30

"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: 90064110
ChEMBL ID
CHEMBL4467526
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: PT00999, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000003 Ramos Homo sapiens (Human)  1
1
IC50 = 16 nM
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