General Information of the Compound
Compound ID
CP0247995
Compound Name
N-[5-(cyclopropylamino)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyridine-3-carboxamide
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Synonyms
1124381-43-6
AKOS027470238
BDBM50023727
CHEMBL3330170
GTPL8076
MRF-0000032
MSC 2032964A
MSC2032964A
MolPort-039-338-069
N-[5-(cyclopropylamino)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinecarboxamide
N-[5-(cyclopropylamino)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]nicotinamide
NCGC00479218-01
SCHEMBL2788575
XUKGFHHTSUKORV-UHFFFAOYSA-N
ZINC59102467
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Structure
Formula
C16H13F3N6O
Molecular Weight
362.315
Canonical SMILES
FC(F)(F)c1cc(NC2CC2)n2nc(NC(=O)c3cccnc3)nc2c1
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InChI
InChI=1S/C16H13F3N6O/c17-16(18,19)10-6-12(21-11-3-4-11)25-13(7-10)22-15(24-25)23-14(26)9-2-1-5-20-8-9/h1-2,5-8,11,21H,3-4H2,(H,23,24,26)
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InChIKey
XUKGFHHTSUKORV-UHFFFAOYSA-N
Physicochemical Property
logP
2.9697
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
84.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 25214468
SID: 57556069
ChEMBL ID
CHEMBL3330170
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 = 90 nM
2 IC50 = 93 nM
3 IC50 = 131 nM
Clinical Information about the Compound
Drug 1 ( MSC2032964A )
Drug Name MSC2032964A
Target(s)
Apoptosis signal-regulating kinase 1 (MAP3K5)
Inhibitor