General Information of the Compound
Compound ID
CP0375065
Compound Name
1-(2,4-Dichlorophenyl)-4-ethyl-5-(5-(pent-1-ynyl)thiophen-2-yl)-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
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Structure
Formula
C26H28Cl2N4OS
Molecular Weight
515.51
Canonical SMILES
CCCC#Cc1ccc(s1)-c1c(CC)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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InChI
InChI=1S/C26H28Cl2N4OS/c1-3-5-7-10-19-12-14-23(34-19)25-20(4-2)24(26(33)30-31-15-8-6-9-16-31)29-32(25)22-13-11-18(27)17-21(22)28/h11-14,17H,3-6,8-9,15-16H2,1-2H3,(H,30,33)
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InChIKey
OTFCHVZCYDGYMS-UHFFFAOYSA-N
Physicochemical Property
logP
6.7523
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 24984333
SID: 56326223
ChEMBL ID
CHEMBL460986
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)  3
1
EC50 = 13.8 nM
   TI
   LI
   LO
   TS
2
IC50 = 1.2 nM
   TI
   LI
   LO
   TS
3
IC50 = 6.1 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 = 919.6 nM
   TI
   LI
   LO
   TS