General Information of the Compound
Compound ID
CP0031120
Compound Name
3-nitro-4-[(3-pyridin-4-yl-1H-indazol-5-yl)amino]benzonitrile
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Structure
Formula
C19H12N6O2
Molecular Weight
356.345
Canonical SMILES
[O-][N+](=O)c1cc(ccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1)C#N
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InChI
InChI=1S/C19H12N6O2/c20-11-12-1-3-17(18(9-12)25(26)27)22-14-2-4-16-15(10-14)19(24-23-16)13-5-7-21-8-6-13/h1-10,22H,(H,23,24)
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InChIKey
GSPRDGGZFQZUBY-UHFFFAOYSA-N
Physicochemical Property
logP
4.14838
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
120.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 166551432
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: PT01378, Leucine-rich repeat serine/threonine-protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 1400 nM
   TI
   LI
   LO
   TS
2
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6.2 nM
2 IC50 = 23 nM