General Information of the Compound
Compound ID
CP0393335
Compound Name
N',N'-dimethyl-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carbohydrazide
    Show/Hide
Structure
Formula
C23H27N3O2S
Molecular Weight
409.555
Canonical SMILES
CCCCCn1cc(C(=O)NN(C)C)c(=O)c2ccc(Sc3ccccc3)cc12
    Show/Hide
InChI
InChI=1S/C23H27N3O2S/c1-4-5-9-14-26-16-20(23(28)24-25(2)3)22(27)19-13-12-18(15-21(19)26)29-17-10-7-6-8-11-17/h6-8,10-13,15-16H,4-5,9,14H2,1-3H3,(H,24,28)
    Show/Hide
InChIKey
ANRGGDLWBIOPIV-UHFFFAOYSA-N
Physicochemical Property
logP
4.5493
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
54.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71453086
SID: 163539581
ChEMBL ID
CHEMBL2152822
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 = 86.6 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 = 77.5 nM
   TI
   LI
   LO
   TS