General Information of the Compound
Compound ID
CP0265889
Compound Name
N,N-diethyl-4-[(4-hydroxyphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide
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Structure
Formula
C26H32N2O2
Molecular Weight
404.554
Canonical SMILES
CCN(CC)C(=O)c1ccc(cc1)C(=C1CC2CCC(C1)N2C)c1ccc(O)cc1
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InChI
InChI=1S/C26H32N2O2/c1-4-28(5-2)26(30)20-8-6-18(7-9-20)25(19-10-14-24(29)15-11-19)21-16-22-12-13-23(17-21)27(22)3/h6-11,14-15,22-23,29H,4-5,12-13,16-17H2,1-3H3
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InChIKey
IHGJYBHYZNYXJH-UHFFFAOYSA-N
Physicochemical Property
logP
4.9327
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
43.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 44306988
ChEMBL ID
CHEMBL302121
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.89 nM