General Information of the Compound
Compound ID
CP0453003
Compound Name
3-(1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl)-5-fluoro-1H-indole
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Structure
Formula
C25H23FN2
Molecular Weight
370.471
Canonical SMILES
Fc1ccc2[nH]cc(C3CCN(CC3)C3Cc4cccc5cccc3c45)c2c1
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InChI
InChI=1S/C25H23FN2/c26-19-7-8-23-21(14-19)22(15-27-23)16-9-11-28(12-10-16)24-13-18-5-1-3-17-4-2-6-20(24)25(17)18/h1-8,14-16,24,27H,9-13H2
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InChIKey
KSNSVNQHQZZXOD-UHFFFAOYSA-N
Physicochemical Property
logP
5.937
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
19.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
28

"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: 16665918
SID: 26525971
ChEMBL ID
CHEMBL211722
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 > 5000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1890 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
Ki = 500 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 27200 nM
   TI
   LI
   LO
   TS
2
Ki = 18 nM
   TI
   LI
   LO
   TS