General Information of the Compound
Compound ID
CP0525504
Compound Name
N-(2-morpholin-4-ylethyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
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Structure
Formula
C27H33N3O3S
Molecular Weight
479.646
Canonical SMILES
CCCCCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2ccc(Sc3ccccc3)cc12
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InChI
InChI=1S/C27H33N3O3S/c1-2-3-7-13-30-20-24(27(32)28-12-14-29-15-17-33-18-16-29)26(31)23-11-10-22(19-25(23)30)34-21-8-5-4-6-9-21/h4-6,8-11,19-20H,2-3,7,12-18H2,1H3,(H,28,32)
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InChIKey
YZNSJNQGGXJZLD-UHFFFAOYSA-N
Physicochemical Property
logP
4.4049
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
63.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 71451270
SID: 163539756
ChEMBL ID
CHEMBL2152828
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 = 63.2 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 = 118.7 nM
   TI
   LI
   LO
   TS