General Information of the Compound
Compound ID
CP0547254
Compound Name
5-bromo-2-[5-[4-[3-[5-bromo-3-(cycloheptanecarbonylamino)-4-methyl-2-oxopyridin-1-yl]propyl]triazol-1-yl]pentoxy]-N-cycloheptyl-6-methylpyridine-3-carboxamide
    Show/Hide
Structure
Formula
C38H53Br2N7O4
Molecular Weight
831.695
Canonical SMILES
Cc1nc(OCCCCCn2cc(CCCn3cc(Br)c(C)c(NC(=O)C4CCCCCC4)c3=O)nn2)c(cc1Br)C(=O)NC1CCCCCC1
    Show/Hide
InChI
InChI=1S/C38H53Br2N7O4/c1-26-33(40)25-46(38(50)34(26)43-35(48)28-15-8-3-4-9-16-28)20-14-19-30-24-47(45-44-30)21-12-7-13-22-51-37-31(23-32(39)27(2)41-37)36(49)42-29-17-10-5-6-11-18-29/h23-25,28-29H,3-22H2,1-2H3,(H,42,49)(H,43,48)
    Show/Hide
InChIKey
SKYDUKDWTNBMQD-UHFFFAOYSA-N
Physicochemical Property
logP
8.22024
Rotatable Bonds
15
Heavy Atom Count
51
Polar Areas
133.03
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
51

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 168293987
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 8 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS