General Information of the Compound
Compound ID
CP0109897
Compound Name
US8846929, 362
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Formula
C26H33N3O3
Molecular Weight
435.568
Canonical SMILES
OC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2CC3CCCC(C3)C2)c1=O
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InChI
InChI=1S/C26H33N3O3/c30-25-24(26(31)32)27-22-9-1-2-10-23(22)29(25)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20/h1-2,9-10,16-21H,3-8,11-15H2,(H,31,32)/t16?,17?,18-,19+,20?,21+
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InChIKey
COTYYZPYDJKKIS-KQMWNOITSA-N
Physicochemical Property
logP
4.6215
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
75.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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
SID: 96031576
ChEMBL ID
CHEMBL3647958
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 = 4763 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 = 2280 nM
   TI
   LI
   LO
   TS
Protein ID: PT02466, Opioid growth factor receptor-like protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 4.03 nM
   TI
   LI
   LO
   TS
2
Ki = 2.4 nM
   TI
   LI
   LO
   TS