General Information of the Compound
Compound ID
CP0168169
Compound Name
1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine (2)
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Structure
Formula
C14H16N4
Molecular Weight
240.31
Canonical SMILES
C1CCC(CC1)n1cnc2cnc3[nH]ccc3c12
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InChI
InChI=1S/C14H16N4/c1-2-4-10(5-3-1)18-9-17-12-8-16-14-11(13(12)18)6-7-15-14/h6-10H,1-5H2,(H,15,16)
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InChIKey
VKHAJXJHGMVFFP-UHFFFAOYSA-N
Physicochemical Property
logP
3.4178
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
46.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 58395044
SID: 163514019
ChEMBL ID
CHEMBL2322138
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: PT01659, Tyrosine-protein kinase JAK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000128 TF-1 Homo sapiens (Human)  1
1
EC50 = 210 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 nM
Protein ID: PT01214, Tyrosine-protein kinase JAK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000545 UT-7 Homo sapiens (Human)  1
1
EC50 = 9800 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5700 nM