General Information of the Compound
Compound ID
CP0449956
Compound Name
1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
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Structure
Formula
C23H24FN3O3
Molecular Weight
409.461
Canonical SMILES
CC1CCC(CC1)NC(=O)c1c(O)c2cccnc2n(Cc2ccc(F)cc2)c1=O
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InChI
InChI=1S/C23H24FN3O3/c1-14-4-10-17(11-5-14)26-22(29)19-20(28)18-3-2-12-25-21(18)27(23(19)30)13-15-6-8-16(24)9-7-15/h2-3,6-9,12,14,17,28H,4-5,10-11,13H2,1H3,(H,26,29)
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InChIKey
DTACOIAFVQJIHP-UHFFFAOYSA-N
Physicochemical Property
logP
3.598
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
84.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 118735890
ChEMBL ID
CHEMBL3422790
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 = 138.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3.162 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.75 nM
   TI
   LI
   LO
   TS