General Information of the Compound
Compound ID
CP0453373
Compound Name
N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
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Structure
Formula
C25H30N2O3S
Molecular Weight
438.593
Canonical SMILES
CCCCCn1cc(C(=O)NC(CC)CO)c(=O)c2ccc(Sc3ccccc3)cc12
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InChI
InChI=1S/C25H30N2O3S/c1-3-5-9-14-27-16-22(25(30)26-18(4-2)17-28)24(29)21-13-12-20(15-23(21)27)31-19-10-7-6-8-11-19/h6-8,10-13,15-16,18,28H,3-5,9,14,17H2,1-2H3,(H,26,30)
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InChIKey
GVRGHSATAUDCBX-UHFFFAOYSA-N
Physicochemical Property
logP
4.8436
Rotatable Bonds
10
Heavy Atom Count
31
Polar Areas
71.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 71449468
SID: 163539582
ChEMBL ID
CHEMBL2152823
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 = 58.2 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 = 19.9 nM
   TI
   LI
   LO
   TS