General Information of the Compound
Compound ID
CP0436996
Compound Name
N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide
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Structure
Formula
C25H31FN2O2
Molecular Weight
410.533
Canonical SMILES
CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc12
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InChI
InChI=1S/C25H31FN2O2/c1-2-3-4-7-28-15-21(23(29)20-6-5-19(26)11-22(20)28)24(30)27-25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,15-18H,2-4,7-10,12-14H2,1H3,(H,27,30)
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InChIKey
MPLSJVAMFMAOKU-UHFFFAOYSA-N
Physicochemical Property
logP
5.0294
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
51.1
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: 25033664
ChEMBL ID
CHEMBL525528
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 30.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.8 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.8 nM