General Information of the Compound
Compound ID
CP0568243
Compound Name
1-[(3R)-3-[4-amino-3-[1-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
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Structure
Formula
C23H24BrN9O2
Molecular Weight
538.41
Canonical SMILES
Nc1ncnc2n(nc(-c3cn(C[C@H](O)c4ccc(Br)cc4)nn3)c12)[C@@H]1CCCN(C1)C(=O)C=C
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InChI
InChI=1S/C23H24BrN9O2/c1-2-19(35)31-9-3-4-16(10-31)33-23-20(22(25)26-13-27-23)21(29-33)17-11-32(30-28-17)12-18(34)14-5-7-15(24)8-6-14/h2,5-8,11,13,16,18,34H,1,3-4,9-10,12H2,(H2,25,26,27)/t16-,18+/m1/s1
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InChIKey
GHLSPLYLMPFPER-AEFFLSMTSA-N
Physicochemical Property
logP
2.5126
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
140.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
35

"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: 168290810
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: PT02293, Dual specificity mitogen-activated protein kinase kinase 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 > 500 nM
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   LI
   LO
   TS