General Information of the Compound
Compound ID
CP0146865
Compound Name
3-cyclohexyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
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Structure
Formula
C15H18N4
Molecular Weight
254.337
Canonical SMILES
Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
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InChI
InChI=1S/C15H18N4/c1-10-18-13-9-17-15-12(7-8-16-15)14(13)19(10)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,16,17)
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InChIKey
XXXPSYBQNILIFB-UHFFFAOYSA-N
Physicochemical Property
logP
3.72622
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
46.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 58394927
SID: 144119996
ChEMBL ID
CHEMBL2159198
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)  2
1
EC50 = 100 nM
   TI
   LI
   LO
   TS
2
EC50 = 180 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM
2 Ki = 1.3 nM
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
EC50 = 490 nM
   TI
   LI
   LO
   TS
CL000545 UT-7 Homo sapiens (Human)  1
1
EC50 = 6600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6000 nM
2 Ki = 5 nM