General Information of the Compound
Compound ID
CP0678057
Compound Name
N-((2S,4R)-2-(5-(1,4-dimethyl-1H-imidazol-5-yl)-4H-1,2,4-triazol-3-yl)tetrahydro-2H-pyran-4-yl)-N-methyl-3-(trifluoromethyl)benzamide
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Structure
Formula
C21H23F3N6O2
Molecular Weight
448.449
Canonical SMILES
Cc1ncn(C)c1-c1nnc([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)[nH]1
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InChI
InChI=1S/C21H23F3N6O2/c1-12-17(29(2)11-25-12)19-26-18(27-28-19)16-10-15(7-8-32-16)30(3)20(31)13-5-4-6-14(9-13)21(22,23)24/h4-6,9,11,15-16H,7-8,10H2,1-3H3,(H,26,27,28)/t15-,16+/m1/s1
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InChIKey
LEKZBCFOSTUBJZ-CVEARBPZSA-N
Physicochemical Property
logP
3.52472
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
88.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 135205863
ChEMBL ID
CHEMBL4633161
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: PT06102, Probable G-protein coupled receptor 142
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 43 nM
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