General Information of the Compound
Compound ID
CP0416537
Compound Name
1-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]pyrazole-4-carboxamide
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Structure
Formula
C15H17N7O
Molecular Weight
311.349
Canonical SMILES
CC(C)n1cnnc1-c1cccc(NC(=O)c2cnn(C)c2)n1
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InChI
InChI=1S/C15H17N7O/c1-10(2)22-9-16-20-14(22)12-5-4-6-13(18-12)19-15(23)11-7-17-21(3)8-11/h4-10H,1-3H3,(H,18,19,23)
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InChIKey
RTLJSJQFOKJTGO-UHFFFAOYSA-N
Physicochemical Property
logP
1.9068
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
90.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
23

"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: 146381322
ChEMBL ID
CHEMBL4640860
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: PT01533, Mitogen-activated protein kinase kinase kinase 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 6797 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 108 nM