General Information of the Compound
Compound ID
CP0469454
Compound Name
1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
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Structure
Formula
C26H26Cl2N4O2
Molecular Weight
497.426
Canonical SMILES
Cc1c(nn(c1-c1ccc(cc1)C#CCCO)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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InChI
InChI=1S/C26H26Cl2N4O2/c1-18-24(26(34)30-31-14-4-2-5-15-31)29-32(23-13-12-21(27)17-22(23)28)25(18)20-10-8-19(9-11-20)7-3-6-16-33/h8-13,17,33H,2,4-6,14-16H2,1H3,(H,30,34)
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InChIKey
XQMUSOVCKGDJES-UHFFFAOYSA-N
Physicochemical Property
logP
5.01912
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
70.39
Hydrogen Bond Donor Count
2
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: 11698933
SID: 16803442
ChEMBL ID
CHEMBL4446228
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 = 180 nM
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