General Information of the Compound
Compound ID
CP0326425
Compound Name
3-[2-[2-(3,5-difluoro-4-morpholin-4-ylanilino)-5-methylpyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
    Show/Hide
Structure
Formula
C25H24F2N6O3
Molecular Weight
494.502
Canonical SMILES
Cc1cnc(Nc2cc(F)c(N3CCOCC3)c(F)c2)nc1-c1cc2CN(CCc2o1)C(=O)CC#N
    Show/Hide
InChI
InChI=1S/C25H24F2N6O3/c1-15-13-29-25(30-17-11-18(26)24(19(27)12-17)32-6-8-35-9-7-32)31-23(15)21-10-16-14-33(22(34)2-4-28)5-3-20(16)36-21/h10-13H,2-3,5-9,14H2,1H3,(H,29,30,31)
    Show/Hide
InChIKey
LJACZUSJYLWSLY-UHFFFAOYSA-N
Physicochemical Property
logP
3.7018
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
107.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
36

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 72202247
ChEMBL ID
CHEMBL4449906
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: PT01214, Tyrosine-protein kinase JAK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000128 TF-1 Homo sapiens (Human)  1
1
IC50 = 586.1 nM
   TI
   LI
   LO
   TS
CL000082 HEL Homo sapiens (Human)  1
1
IC50 = 1313 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.2 nM
Protein ID: PT00892, Tyrosine-protein kinase JAK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000129 HT-2 Mus musculus (Mouse)  1
1
IC50 = 622.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 88.1 nM