General Information of the Compound
Compound ID
CP0052246
Compound Name
4-methoxy-3-[[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]benzonitrile
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Structure
Formula
C17H13N7OS
Molecular Weight
363.406
Canonical SMILES
COc1ccc(cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1)C#N
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InChI
InChI=1S/C17H13N7OS/c1-23-10-12(9-19-23)17-21-20-15-5-6-16(22-24(15)17)26-14-7-11(8-18)3-4-13(14)25-2/h3-7,9-10H,1-2H3
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InChIKey
DAZZIOGSINHESK-UHFFFAOYSA-N
Physicochemical Property
logP
2.55628
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
93.92
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
26

"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: 118711398
ChEMBL ID
CHEMBL3326132
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)  1
1
IC50 = 2070 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 64 nM