General Information of the Compound
Compound ID
CP0160092
Compound Name
N-(3-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1H-pyrimidin-2-yl)acetamide
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Structure
Formula
C16H17FN4O3
Molecular Weight
332.335
Canonical SMILES
Fc1cccc(NC(=O)Cc2nc(cc(=O)[nH]2)N2CCOCC2)c1
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InChI
InChI=1S/C16H17FN4O3/c17-11-2-1-3-12(8-11)18-15(22)9-13-19-14(10-16(23)20-13)21-4-6-24-7-5-21/h1-3,8,10H,4-7,9H2,(H,18,22)(H,19,20,23)
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InChIKey
IOXCDNUKVBQRKI-UHFFFAOYSA-N
Physicochemical Property
logP
0.9268
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
87.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 136230226
SID: 163439763
ChEMBL ID
CHEMBL2151820
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: PT00845, RAC-alpha serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3 Homo sapiens (Human)  2
1
IC50 = 74 nM
   TI
   LI
   LO
   TS
2
IC50 = 570 nM
   TI
   LI
   LO
   TS