General Information of the Compound
Compound ID
CP0408230
Compound Name
4-[4-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide
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Structure
Formula
C26H27FN2O2
Molecular Weight
418.512
Canonical SMILES
Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(N)=O)c(F)c1
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InChI
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-10-25(23(27)15-19)31-22-8-6-20(7-9-22)26(28)30/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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InChIKey
RJSQEFZXMBCIQM-UHFFFAOYSA-N
Physicochemical Property
logP
5.67084
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
55.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 137639680
ChEMBL ID
CHEMBL4069892
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
Ki = 266.6 nM
   TI
   LI
   LO
   TS
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 29.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 62.8 nM
   TI
   LI
   LO
   TS