General Information of the Compound
Compound ID
CP0145368
Compound Name
3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
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Structure
Formula
C25H26N6O3
Molecular Weight
458.522
Canonical SMILES
Cc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1-c1cc2CN(CCc2o1)C(=O)CC#N
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InChI
InChI=1S/C25H26N6O3/c1-17-15-27-25(28-19-2-4-20(5-3-19)30-10-12-33-13-11-30)29-24(17)22-14-18-16-31(23(32)6-8-26)9-7-21(18)34-22/h2-5,14-15H,6-7,9-13,16H2,1H3,(H,27,28,29)
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InChIKey
QOEGOFYHVBZIQG-UHFFFAOYSA-N
Physicochemical Property
logP
3.4236
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
107.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 72202249
ChEMBL ID
CHEMBL4590082
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 = 145.7 nM
   TI
   LI
   LO
   TS
CL000082 HEL Homo sapiens (Human)  1
1
IC50 = 1028 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.5 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 = 543.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7.6 nM