General Information of the Compound
Compound ID
CP0541039
Compound Name
N-[6-(4-hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]thiophene-2-carboxamide
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Structure
Formula
C19H16N4O2S
Molecular Weight
364.43
Canonical SMILES
Cc1cc(cc(C)c1O)-c1ccc2nc(NC(=O)c3cccs3)nn2c1
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InChI
InChI=1S/C19H16N4O2S/c1-11-8-14(9-12(2)17(11)24)13-5-6-16-20-19(22-23(16)10-13)21-18(25)15-4-3-7-26-15/h3-10,24H,1-2H3,(H,21,22,25)
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InChIKey
MEIUUTQJPQBJPZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.03254
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
79.52
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: 156019741
ChEMBL ID
CHEMBL4646574
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: PT01348, Dual specificity protein kinase TTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 10000 nM
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