General Information of the Compound
Compound ID
CP0186647
Compound Name
N-(4-fluoro-3-methoxyphenyl)-2-(1-methyl-4-morpholin-4-yl-6-oxopyrimidin-2-yl)acetamide
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Structure
Formula
C18H21FN4O4
Molecular Weight
376.388
Canonical SMILES
COc1cc(NC(=O)Cc2nc(cc(=O)n2C)N2CCOCC2)ccc1F
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InChI
InChI=1S/C18H21FN4O4/c1-22-15(21-16(11-18(22)25)23-5-7-27-8-6-23)10-17(24)20-12-3-4-13(19)14(9-12)26-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,24)
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InChIKey
BOTZGFPBBZKZFQ-UHFFFAOYSA-N
Physicochemical Property
logP
0.9458
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
85.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 66882257
SID: 163439914
ChEMBL ID
CHEMBL2151934
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)  1
1
IC50 = 115 nM
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