General Information of the Compound
Compound ID
CP0567040
Compound Name
US9221831, 83
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Structure
Formula
C30H41N3O6
Molecular Weight
539.673
Canonical SMILES
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COC(=O)[C@@H](N)CCC(N)=O)OC
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InChI
InChI=1S/C30H41N3O6/c1-36-21-7-5-18-13-22-28-9-10-30(37-2,19(14-28)16-38-26(35)20(31)6-8-23(32)34)27-29(28,24(18)25(21)39-27)11-12-33(22)15-17-3-4-17/h5,7,17,19-20,22,27H,3-4,6,8-16,31H2,1-2H3,(H2,32,34)/t19-,20+,22-,27-,28-,29+,30-/m1/s1
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InChIKey
YSAXIOGYJGEWRO-RQDKNVRVSA-N
Physicochemical Property
logP
2.0557
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
126.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 66826437
ChEMBL ID
CHEMBL4113588
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 = 12.67 nM
   TI
   LI
   LO
   TS