General Information of the Compound
Compound ID
CP0474423
Compound Name
N-[9-(9-aminononylamino)nonyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
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Structure
Formula
C35H50Cl3N5O
Molecular Weight
663.178
Canonical SMILES
Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NCCCCCCCCCNCCCCCCCCCN
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InChI
InChI=1S/C35H50Cl3N5O/c1-27-33(42-43(32-21-20-30(37)26-31(32)38)34(27)28-16-18-29(36)19-17-28)35(44)41-25-15-11-7-3-6-10-14-24-40-23-13-9-5-2-4-8-12-22-39/h16-21,26,40H,2-15,22-25,39H2,1H3,(H,41,44)
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InChIKey
ZGCPUQXKERMYNW-UHFFFAOYSA-N
Physicochemical Property
logP
9.54742
Rotatable Bonds
22
Heavy Atom Count
44
Polar Areas
84.97
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
44

"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: 49781458
SID: 103053959
ChEMBL ID
CHEMBL1269773
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 = 5.44 nM
   TI
   LI
   LO
   TS
2
Ki = 14 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 = 419 nM
   TI
   LI
   LO
   TS