General Information of the Compound
Compound ID
CP0545258
Compound Name
(S)-N-(4-(4-((2-amino-2,4-dimethylpentyl)oxy)-3-fluorophenyl)pyridin-2-yl)acetamide
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Structure
Formula
C20H26FN3O2
Molecular Weight
359.445
Canonical SMILES
CC(C)C[C@](C)(N)COc1ccc(cc1F)-c1ccnc(NC(C)=O)c1
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InChI
InChI=1S/C20H26FN3O2/c1-13(2)11-20(4,22)12-26-18-6-5-15(9-17(18)21)16-7-8-23-19(10-16)24-14(3)25/h5-10,13H,11-12,22H2,1-4H3,(H,23,24,25)/t20-/m0/s1
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InChIKey
GRSIRCARZOBGMU-FQEVSTJZSA-N
Physicochemical Property
logP
3.9884
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
77.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 118420285
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: PT02182, AP2-associated protein kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000131 HEK293-F Homo sapiens (Human)  1
1
IC50 = 3.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.8 nM