General Information of the Compound
Compound ID
CP0150711
Compound Name
1-(dicyclopropylmethylamino)-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
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Structure
Formula
C22H22N6O
Molecular Weight
386.459
Canonical SMILES
NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c3ccc(cc3[nH]c12)-c1cn[nH]c1
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InChI
InChI=1S/C22H22N6O/c23-21(29)16-10-24-22(28-19(11-1-2-11)12-3-4-12)18-15-6-5-13(14-8-25-26-9-14)7-17(15)27-20(16)18/h5-12,19,27H,1-4H2,(H2,23,29)(H,24,28)(H,25,26)
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InChIKey
VLSYEZFPVCVHNR-UHFFFAOYSA-N
Physicochemical Property
logP
3.8056
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
112.48
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 42635984
SID: 81075029
ChEMBL ID
CHEMBL1835146
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
CL000082 HEL Homo sapiens (Human)  1
1
IC50 = 40 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM