General Information of the Compound
Compound ID
CP0574806
Compound Name
(S)-1-((6-(difluoromethyl)-2′-methyl-[2,4′-bipyridin]-5-yl)oxy)-2,4-dimethylpentan-2-amine
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Structure
Formula
C19H25F2N3O
Molecular Weight
349.425
Canonical SMILES
CC(C)C[C@](C)(N)COc1ccc(nc1C(F)F)-c1ccnc(C)c1
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InChI
InChI=1S/C19H25F2N3O/c1-12(2)10-19(4,22)11-25-16-6-5-15(24-17(16)18(20)21)14-7-8-23-13(3)9-14/h5-9,12,18H,10-11,22H2,1-4H3/t19-/m0/s1
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InChIKey
CQKGLFXBOCVPLN-IBGZPJMESA-N
Physicochemical Property
logP
4.53192
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
61.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 118429771
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 = 11 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.9 nM