General Information of the Compound
Compound ID
CP0442032
Compound Name
US8846929, 21
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Structure
Formula
C31H47N5O3
Molecular Weight
537.749
Canonical SMILES
CC(C)(C)OC(=O)NC1CCN(CC1)c1nc2ccccc2n(C2CCN(CC2)C2CCCCCCC2)c1=O
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InChI
InChI=1S/C31H47N5O3/c1-31(2,3)39-30(38)32-23-15-19-35(20-16-23)28-29(37)36(27-14-10-9-13-26(27)33-28)25-17-21-34(22-18-25)24-11-7-5-4-6-8-12-24/h9-10,13-14,23-25H,4-8,11-12,15-22H2,1-3H3,(H,32,38)
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InChIKey
LJTHMSKYSNBAHM-UHFFFAOYSA-N
Physicochemical Property
logP
5.6398
Rotatable Bonds
4
Heavy Atom Count
39
Polar Areas
79.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 59451013
ChEMBL ID
CHEMBL3695259
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 22592 nM
   TI
   LI
   LO
   TS
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 = 151 nM
   TI
   LI
   LO
   TS