General Information of the Compound
Compound ID
CP0569457
Compound Name
N-methyl-N-[(1R,3S)-3-[[5-methyl-3-(2-morpholin-4-ylethyl)imidazol-4-yl]carbamoyl]cyclohexyl]-3-(trifluoromethyl)benzamide
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Structure
Formula
C26H34F3N5O3
Molecular Weight
521.584
Canonical SMILES
CN([C@@H]1CCC[C@@H](C1)C(=O)Nc1c(C)ncn1CCN1CCOCC1)C(=O)c1cccc(c1)C(F)(F)F
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InChI
InChI=1S/C26H34F3N5O3/c1-18-23(34(17-30-18)10-9-33-11-13-37-14-12-33)31-24(35)19-5-4-8-22(16-19)32(2)25(36)20-6-3-7-21(15-20)26(27,28)29/h3,6-7,15,17,19,22H,4-5,8-14,16H2,1-2H3,(H,31,35)/t19-,22+/m0/s1
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InChIKey
WPPTZTPCEAXOIS-SIKLNZKXSA-N
Physicochemical Property
logP
3.81202
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
79.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 156016705
ChEMBL ID
CHEMBL4641543
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 = 51 nM
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