General Information of the Compound
Compound ID
CP0406055
Compound Name
5-(4-chlorophenyl)-N-[9-[9-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]nonyl-methylamino]nonyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
    Show/Hide
Structure
Formula
C53H61Cl6N7O2
Molecular Weight
1040.836
Canonical SMILES
CN(CCCCCCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)CCCCCCCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
    Show/Hide
InChI
InChI=1S/C53H61Cl6N7O2/c1-36-48(62-65(46-28-26-42(56)34-44(46)58)50(36)38-18-22-40(54)23-19-38)52(67)60-30-14-10-6-4-8-12-16-32-64(3)33-17-13-9-5-7-11-15-31-61-53(68)49-37(2)51(39-20-24-41(55)25-21-39)66(63-49)47-29-27-43(57)35-45(47)59/h18-29,34-35H,4-17,30-33H2,1-3H3,(H,60,67)(H,61,68)
    Show/Hide
InChIKey
IUMPBUYJPRNFHP-UHFFFAOYSA-N
Physicochemical Property
logP
15.48224
Rotatable Bonds
26
Heavy Atom Count
68
Polar Areas
97.08
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
68

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 49781238
SID: 103053735
ChEMBL ID
CHEMBL1269771
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
Ki = 94.1 nM
   TI
   LI
   LO
   TS
2
Ki = 247 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 25000 nM
   TI
   LI
   LO
   TS