General Information of the Compound
Compound ID
CP0410104
Compound Name
5-(4-chlorophenyl)-N-[3-[3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propylamino]propyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
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Structure
Formula
C40H35Cl6N7O2
Molecular Weight
858.485
Canonical SMILES
Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NCCCNCCCNC(=O)c1nn(c(c1C)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C40H35Cl6N7O2/c1-23-35(50-52(33-15-13-29(43)21-31(33)45)37(23)25-5-9-27(41)10-6-25)39(54)48-19-3-17-47-18-4-20-49-40(55)36-24(2)38(26-7-11-28(42)12-8-26)53(51-36)34-16-14-30(44)22-32(34)46/h5-16,21-22,47H,3-4,17-20H2,1-2H3,(H,48,54)(H,49,55)
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InChIKey
XJGCZUXTCZYDGW-UHFFFAOYSA-N
Physicochemical Property
logP
10.45884
Rotatable Bonds
14
Heavy Atom Count
55
Polar Areas
105.87
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
55

"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: 49780791
SID: 103053280
ChEMBL ID
CHEMBL1269019
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 = 41.9 nM
   TI
   LI
   LO
   TS
2
Ki = 174 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 = 496 nM
   TI
   LI
   LO
   TS