General Information of the Compound
Compound ID
CP0307209
Compound Name
4-[(2-acetamidophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]-N-ethyl-N-methylbenzamide
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Structure
Formula
C31H34FN3O2
Molecular Weight
499.63
Canonical SMILES
CCN(C)C(=O)c1ccc(cc1)C(=C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1NC(C)=O
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InChI
InChI=1S/C31H34FN3O2/c1-4-34(3)31(37)26-13-11-24(12-14-26)30(28-7-5-6-8-29(28)33-22(2)36)25-17-19-35(20-18-25)21-23-9-15-27(32)16-10-23/h5-16H,4,17-21H2,1-3H3,(H,33,36)
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InChIKey
YXXTUTAADKSONB-UHFFFAOYSA-N
Physicochemical Property
logP
5.9739
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 57399426
ChEMBL ID
CHEMBL1946019
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.45 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 990 nM
   TI
   LI
   LO
   TS