General Information of the Compound
Compound ID
CP0578065
Compound Name
(S)-1-((2′-chloro-4-(difluoromethyl)-[2,4′-bipyridin]-5-yl)oxy)-2,4-dimethylpentan-2-amine
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Structure
Formula
C18H22ClF2N3O
Molecular Weight
369.843
Canonical SMILES
CC(C)C[C@](C)(N)COc1cnc(cc1C(F)F)-c1ccnc(Cl)c1
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InChI
InChI=1S/C18H22ClF2N3O/c1-11(2)8-18(3,22)10-25-15-9-24-14(7-13(15)17(20)21)12-4-5-23-16(19)6-12/h4-7,9,11,17H,8,10,22H2,1-3H3/t18-/m0/s1
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InChIKey
QHPJIUARPKBLQQ-SFHVURJKSA-N
Physicochemical Property
logP
4.8769
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: 118429884
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 = 2.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.8 nM