General Information of the Compound
Compound ID
CP0176881
Compound Name
1-ethyl-3-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]pyrazole-4-carboxamide
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Structure
Formula
C17H18F3N7O2
Molecular Weight
409.372
Canonical SMILES
CCn1cc(C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)C(F)(F)F)c(OC)n1
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InChI
InChI=1S/C17H18F3N7O2/c1-4-26-8-11(16(25-26)29-3)15(28)23-13-7-5-6-12(22-13)14-24-21-9-27(14)10(2)17(18,19)20/h5-10H,4H2,1-3H3,(H,22,23,28)/t10-/m0/s1
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InChIKey
TVQTVQBRVPPOQY-JTQLQIEISA-N
Physicochemical Property
logP
2.9407
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
99.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 146381346
ChEMBL ID
CHEMBL4857751
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 = 13 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2 nM