General Information of the Compound
Compound ID
CP0368689
Compound Name
3-methoxy-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
C16H19N7O2
Molecular Weight
341.375
Canonical SMILES
COc1nn(C)cc1C(=O)Nc1cccc(n1)-c1nncn1C(C)C
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InChI
InChI=1S/C16H19N7O2/c1-10(2)23-9-17-20-14(23)12-6-5-7-13(18-12)19-15(24)11-8-22(3)21-16(11)25-4/h5-10H,1-4H3,(H,18,19,24)
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InChIKey
XCGWZOOSJWALQR-UHFFFAOYSA-N
Physicochemical Property
logP
1.9154
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
99.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 146381624
ChEMBL ID
CHEMBL4643577
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 = 90 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.9 nM
2 IC50 = 6 nM