General Information of the Compound
Compound ID
CP0089100
Compound Name
US9499542, 14
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Structure
Formula
C19H16N6
Molecular Weight
328.379
Canonical SMILES
Cc1cccc(c1)-c1cc(Nc2ccn(C)n2)nc2[nH]cc(C#N)c12
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InChI
InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
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InChIKey
IQBHNQCIUDQGPV-UHFFFAOYSA-N
Physicochemical Property
logP
3.8871
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
82.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 86275848
ChEMBL ID
CHEMBL3969077
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 = 17 nM
   TI
   LI
   LO
   TS
2
IC50 = 18 nM
   TI
   LI
   LO
   TS