General Information of the Compound
Compound ID
CP0376687
Compound Name
1-(2,4-Difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(3,3-dimethylbutyl)-4-methyl-1H-pyrazole-3-carboxamide
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Structure
Formula
C23H28F2N4O
Molecular Weight
414.5
Canonical SMILES
Cc1ccc(C)n1-c1c(C)c(nn1-c1ccc(F)cc1F)C(=O)NCCC(C)(C)C
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InChI
InChI=1S/C23H28F2N4O/c1-14-7-8-15(2)28(14)22-16(3)20(21(30)26-12-11-23(4,5)6)27-29(22)19-10-9-17(24)13-18(19)25/h7-10,13H,11-12H2,1-6H3,(H,26,30)
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InChIKey
BDEOVMZDXDAANU-UHFFFAOYSA-N
Physicochemical Property
logP
5.03246
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
51.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 50908153
SID: 111326892
ChEMBL ID
CHEMBL1631301
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)  1
1
Ki = 90.7 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
Ki = 163.4 nM
   TI
   LI
   LO
   TS