General Information of the Compound
Compound ID
CP0484014
Compound Name
US9221831, 5
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Structure
Formula
C34H39N3O4
Molecular Weight
553.703
Canonical SMILES
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COc1ccc(cc1)-n1ccnc1)OC
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InChI
InChI=1S/C34H39N3O4/c1-38-27-10-5-23-17-28-32-11-12-34(39-2,24(18-32)20-40-26-8-6-25(7-9-26)37-16-14-35-21-37)31-33(32,29(23)30(27)41-31)13-15-36(28)19-22-3-4-22/h5-10,14,16,21-22,24,28,31H,3-4,11-13,15,17-20H2,1-2H3/t24-,28-,31-,32-,33+,34-/m1/s1
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InChIKey
RLFBLDXDGTVVAF-KKASODRESA-N
Physicochemical Property
logP
5.1844
Rotatable Bonds
8
Heavy Atom Count
41
Polar Areas
57.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
41

"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: 86711648
ChEMBL ID
CHEMBL4113804
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 = 31.23 nM
   TI
   LI
   LO
   TS