General Information of the Compound
Compound ID
CP0461834
Compound Name
6-[(1,4-dimethylpyrazol-3-yl)amino]-4-(5-methylpyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
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Structure
Formula
C19H17N7
Molecular Weight
343.394
Canonical SMILES
Cc1cn(C)nc1Nc1cc(-c2cncc(C)c2)c2c(c[nH]c2n1)C#N
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InChI
InChI=1S/C19H17N7/c1-11-4-13(8-21-7-11)15-5-16(23-18-12(2)10-26(3)25-18)24-19-17(15)14(6-20)9-22-19/h4-5,7-10H,1-3H3,(H2,22,23,24,25)
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InChIKey
NALYLVDIOYIJLQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.59052
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
95.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 137660994
ChEMBL ID
CHEMBL4101218
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
IC50 = 160 nM
   TI
   LI
   LO
   TS
2
IC50 = 170 nM
   TI
   LI
   LO
   TS