General Information of the Compound
Compound ID
CP0379529
Compound Name
N-[2-(2-aminoethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
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Structure
Formula
C21H22Cl3N5O
Molecular Weight
466.8
Canonical SMILES
Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NCCNCCN
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InChI
InChI=1S/C21H22Cl3N5O/c1-13-19(21(30)27-11-10-26-9-8-25)28-29(18-7-6-16(23)12-17(18)24)20(13)14-2-4-15(22)5-3-14/h2-7,12,26H,8-11,25H2,1H3,(H,27,30)
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InChIKey
SLFMBCYJHWCXIB-UHFFFAOYSA-N
Physicochemical Property
logP
4.08602
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
84.97
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 49781454
SID: 103053955
ChEMBL ID
CHEMBL1270270
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 = 506 nM
   TI
   LI
   LO
   TS
2
Ki = 1225 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 > 2500 nM
   TI
   LI
   LO
   TS