General Information of the Compound
Compound ID
CP0411162
Compound Name
(8E)-8-[(4-chlorophenyl)methylidene]-1-(3,4-dichlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]-4,5,6,7-tetrahydrocyclohepta[c]pyrazole-3-carboxamide
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Structure
Formula
C29H25Cl3N4O
Molecular Weight
551.905
Canonical SMILES
C[C@@H](NC(=O)c1nn(c2c1CCCC\C2=C/c1ccc(Cl)cc1)-c1ccc(Cl)c(Cl)c1)c1ccccn1
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InChI
InChI=1S/C29H25Cl3N4O/c1-18(26-8-4-5-15-33-26)34-29(37)27-23-7-3-2-6-20(16-19-9-11-21(30)12-10-19)28(23)36(35-27)22-13-14-24(31)25(32)17-22/h4-5,8-18H,2-3,6-7H2,1H3,(H,34,37)/b20-16+/t18-/m1/s1
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InChIKey
UMFJZDWETVUUGJ-RILMWAFASA-N
Physicochemical Property
logP
7.9855
Rotatable Bonds
5
Heavy Atom Count
37
Polar Areas
59.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 134151463
ChEMBL ID
CHEMBL3975291
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 = 37 nM
   TI
   LI
   LO
   TS
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 > 10000 nM
   TI
   LI
   LO
   TS