General Information of the Compound
Compound ID
CP0561897
Compound Name
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-morpholin-4-ylmethanone
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Structure
Formula
C22H27N5O4
Molecular Weight
425.489
Canonical SMILES
CCOc1nc(Nc2ccc(cc2OC(C)C)C(=O)N2CCOCC2)nc2[nH]ccc12
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InChI
InChI=1S/C22H27N5O4/c1-4-30-20-16-7-8-23-19(16)25-22(26-20)24-17-6-5-15(13-18(17)31-14(2)3)21(28)27-9-11-29-12-10-27/h5-8,13-14H,4,9-12H2,1-3H3,(H2,23,24,25,26)
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InChIKey
JNEYRGCOLYRABZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3598
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
101.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 118286352
ChEMBL ID
CHEMBL4743843
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: PT01378, Leucine-rich repeat serine/threonine-protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 630.96 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12.59 nM