General Information of the Compound
Compound ID
CP0419667
Compound Name
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-5-(2-sulfamoylacetyl)-4,6-dihydropyrazolo[4,3-c]pyridine-3-carboxamide
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Structure
Formula
C30H28Cl2N6O5S
Molecular Weight
655.564
Canonical SMILES
COc1ccc(\C=C2/CN(Cc3c(nn(c23)-c2ccc(Cl)cc2Cl)C(=O)N[C@H](C)c2ccccn2)C(=O)CS(N)(=O)=O)cc1
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InChI
InChI=1S/C30H28Cl2N6O5S/c1-18(25-5-3-4-12-34-25)35-30(40)28-23-16-37(27(39)17-44(33,41)42)15-20(13-19-6-9-22(43-2)10-7-19)29(23)38(36-28)26-11-8-21(31)14-24(26)32/h3-14,18H,15-17H2,1-2H3,(H,35,40)(H2,33,41,42)/b20-13+/t18-/m1/s1
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InChIKey
UIHMQZJVBBITKP-JZQBQCRLSA-N
Physicochemical Property
logP
4.245
Rotatable Bonds
8
Heavy Atom Count
44
Polar Areas
149.51
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 134134129
ChEMBL ID
CHEMBL3896570
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
EC50 = 8 nM
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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
EC50 = 1450 nM
   TI
   LI
   LO
   TS