General Information of the Compound
Compound ID
CP0494321
Compound Name
N-[(4-chlorophenyl)-phenylmethyl]-1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
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Structure
Formula
C30H25Cl3N4O
Molecular Weight
563.916
Canonical SMILES
Cc1ccc(C)n1-c1c(C)c(nn1-c1ccc(Cl)c(Cl)c1)C(=O)NC(c1ccccc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C30H25Cl3N4O/c1-18-9-10-19(2)36(18)30-20(3)27(35-37(30)24-15-16-25(32)26(33)17-24)29(38)34-28(21-7-5-4-6-8-21)22-11-13-23(31)14-12-22/h4-17,28H,1-3H3,(H,34,38)
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InChIKey
SBXUFOWDNNHLNX-UHFFFAOYSA-N
Physicochemical Property
logP
8.06786
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
51.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
38

"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: 45482308
ChEMBL ID
CHEMBL574279
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 > 2820 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 > 3940 nM
   TI
   LI
   LO
   TS