General Information of the Compound
Compound ID
CP0946565
Compound Name
(R)-6-(2-Benzylazepan-1-yl)-4-morpholinopyridin-2(1H)-one
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Structure
Formula
C22H29N3O2
Molecular Weight
367.493
Canonical SMILES
O=c1cc(N2CCOCC2)cc(N2CCCCC[C@@H]2Cc2ccccc2)[nH]1
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InChI
InChI=1S/C22H29N3O2/c26-22-17-20(24-11-13-27-14-12-24)16-21(23-22)25-10-6-2-5-9-19(25)15-18-7-3-1-4-8-18/h1,3-4,7-8,16-17,19H,2,5-6,9-15H2,(H,23,26)/t19-/m1/s1
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InChIKey
FNNGURVIOIZXRF-LJQANCHMSA-N
Physicochemical Property
logP
3.2032
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
48.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 156458065
ChEMBL ID
CHEMBL4872830
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: PT01902, Serine-protein kinase ATM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
IC50 = 230 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1 nM
Protein ID: PT01934, Serine/threonine-protein kinase ATR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS