General Information of the Compound
Compound ID
CP0438260
Compound Name
methyl 4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]benzoate
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Structure
Formula
C30H28Cl2N4O3
Molecular Weight
563.485
Canonical SMILES
COC(=O)c1ccc(cc1)-c1ccc(cc1)-c1c(C)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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InChI
InChI=1S/C30H28Cl2N4O3/c1-19-27(29(37)34-35-16-4-3-5-17-35)33-36(26-15-14-24(31)18-25(26)32)28(19)22-10-6-20(7-11-22)21-8-12-23(13-9-21)30(38)39-2/h6-15,18H,3-5,16-17H2,1-2H3,(H,34,37)
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InChIKey
FBRRWUGTLCDHFH-UHFFFAOYSA-N
Physicochemical Property
logP
6.73882
Rotatable Bonds
6
Heavy Atom Count
39
Polar Areas
76.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
39

"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: 155516299
ChEMBL ID
CHEMBL4443273
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 = 131 nM
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