General Information of the Compound
Compound ID
CP0176880
Compound Name
3-methoxy-1-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]pyridin-2-yl]pyrazole-4-carboxamide
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Structure
Formula
C17H16F3N7O2
Molecular Weight
407.356
Canonical SMILES
COc1nn(C)cc1C(=O)Nc1cccc(n1)-c1nncn1C1(CC1)C(F)(F)F
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InChI
InChI=1S/C17H16F3N7O2/c1-26-8-10(15(25-26)29-2)14(28)23-12-5-3-4-11(22-12)13-24-21-9-27(13)16(6-7-16)17(18,19)20/h3-5,8-9H,6-7H2,1-2H3,(H,22,23,28)
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InChIKey
YRADBYWOOKSYIL-UHFFFAOYSA-N
Physicochemical Property
logP
2.3859
Rotatable Bonds
5
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: 146381559
ChEMBL ID
CHEMBL4868362
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 = 31 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM