General Information of the Compound
Compound ID
CP0454981
Compound Name
1-(2,4-Dichlorophenyl)-5-(5-(3,3-dimethylbut-1-ynyl)thiophen-2-yl)-N-(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-4-methyl-1H-pyrazole-3-carboxamide
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Structure
Formula
C28H30Cl2N4OS
Molecular Weight
541.548
Canonical SMILES
Cc1c(nn(c1-c1ccc(s1)C#CC(C)(C)C)-c1ccc(Cl)cc1Cl)C(=O)NN1CC2CCCC2C1
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InChI
InChI=1S/C28H30Cl2N4OS/c1-17-25(27(35)32-33-15-18-6-5-7-19(18)16-33)31-34(23-10-8-20(29)14-22(23)30)26(17)24-11-9-21(36-24)12-13-28(2,3)4/h8-11,14,18-19H,5-7,15-16H2,1-4H3,(H,32,35)
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InChIKey
NFIWLNMDHVXQJS-UHFFFAOYSA-N
Physicochemical Property
logP
6.99032
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 25052990
SID: 56389199
ChEMBL ID
CHEMBL523550
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 = 158.4 nM
   TI
   LI
   LO
   TS
2
IC50 = 21.7 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 = 1158.1 nM
   TI
   LI
   LO
   TS