General Information of the Compound
Compound ID
CP0386457
Compound Name
5-(5-(Cyclopropylethynyl)thiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-4-methyl-1H-pyrazole-3-carboxamide
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Structure
Formula
C27H26Cl2N4OS
Molecular Weight
525.505
Canonical SMILES
Cc1c(nn(c1-c1ccc(s1)C#CC1CC1)-c1ccc(Cl)cc1Cl)C(=O)NN1CC2CCCC2C1
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InChI
InChI=1S/C27H26Cl2N4OS/c1-16-25(27(34)31-32-14-18-3-2-4-19(18)15-32)30-33(23-11-8-20(28)13-22(23)29)26(16)24-12-10-21(35-24)9-7-17-5-6-17/h8,10-13,17-19H,2-6,14-15H2,1H3,(H,31,34)
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InChIKey
MFHVXZORFVWLAQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.35422
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 25053215
SID: 56389420
ChEMBL ID
CHEMBL493917
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 = 104.8 nM
   TI
   LI
   LO
   TS
2
IC50 = 21 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 = 5719.5 nM
   TI
   LI
   LO
   TS