General Information of the Compound
Compound ID
CP0484018
Compound Name
US9221831, 56
    Show/Hide
Structure
Formula
C31H37NO6
Molecular Weight
519.638
Canonical SMILES
COc1ccc2C[C@H]3N(CCC(O)=O)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccccc1)OC
    Show/Hide
InChI
InChI=1S/C31H37NO6/c1-35-23-9-8-21-16-24-29-11-12-31(36-2,22(17-29)19-37-18-20-6-4-3-5-7-20)28-30(29,26(21)27(23)38-28)13-15-32(24)14-10-25(33)34/h3-9,22,24,28H,10-19H2,1-2H3,(H,33,34)/t22-,24-,28-,29-,30+,31-/m1/s1
    Show/Hide
InChIKey
JIKNKSSGOZQLQU-NPBSHTHCSA-N
Physicochemical Property
logP
4.2012
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
77.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 66826389
ChEMBL ID
CHEMBL4114011
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: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 64.53 nM
   TI
   LI
   LO
   TS