General Information of the Compound
Compound ID
CP0961103
Compound Name
N-(3,5-bis(trifluoromethyl)phenyl)-3-(2,6-dimethylphenyl)-4-oxo-3-azabicyclo[3.1.0]hexane-1-carboxamide
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Structure
Formula
C22H18F6N2O2
Molecular Weight
456.386
Canonical SMILES
Cc1cccc(C)c1N1CC2(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C1=O
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InChI
InChI=1S/C22H18F6N2O2/c1-11-4-3-5-12(2)17(11)30-10-20(9-16(20)18(30)31)19(32)29-15-7-13(21(23,24)25)6-14(8-15)22(26,27)28/h3-8,16H,9-10H2,1-2H3,(H,29,32)
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InChIKey
ZBJHASNTCSERML-UHFFFAOYSA-N
Physicochemical Property
logP
5.33264
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
49.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 86652393
ChEMBL ID
CHEMBL3905976
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: PT03813, Chemerin-like receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 < 300 nM
   TI
   LI
   LO
   TS