General Information of the Compound
Compound ID
CP0193415
Compound Name
N-[(3,4-dichlorophenyl)methyl]-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
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Structure
Formula
C28H26Cl2N2O2S
Molecular Weight
525.501
Canonical SMILES
CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Sc3ccccc3)cc12
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InChI
InChI=1S/C28H26Cl2N2O2S/c1-2-3-7-14-32-18-23(28(34)31-17-19-10-13-24(29)25(30)15-19)27(33)22-12-11-21(16-26(22)32)35-20-8-5-4-6-9-20/h4-6,8-13,15-16,18H,2-3,7,14,17H2,1H3,(H,31,34)
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InChIKey
MDUHZJCHFSUEGU-UHFFFAOYSA-N
Physicochemical Property
logP
7.5797
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
51.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 71460313
SID: 163529106
ChEMBL ID
CHEMBL2152830
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 790.6 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 420 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 > 10000 nM
   TI
   LI
   LO
   TS