General Information of the Compound
Compound ID
CP0375093
Compound Name
3-(2,4-Dichlorophenyl)-4-(5-(3-ethoxyprop-1-ynyl)thiophen-2-yl)-5-methyl-N-(piperidin-1-yl)cyclopenta-1,4-dienecarboxamide
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Structure
Formula
C25H26Cl2N4O2S
Molecular Weight
517.482
Canonical SMILES
CCOCC#Cc1ccc(s1)-c1c(C)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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InChI
InChI=1S/C25H26Cl2N4O2S/c1-3-33-15-7-8-19-10-12-22(34-19)24-17(2)23(25(32)29-30-13-5-4-6-14-30)28-31(24)21-11-9-18(26)16-20(21)27/h9-12,16H,3-6,13-15H2,1-2H3,(H,29,32)
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InChIKey
SROCTROBBQZOCL-UHFFFAOYSA-N
Physicochemical Property
logP
5.73472
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
59.39
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: 25052993
SID: 56389202
ChEMBL ID
CHEMBL492860
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)  2
1
EC50 = 25.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 12.7 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
IC50 = 985.6 nM
   TI
   LI
   LO
   TS