General Information of the Compound
Compound ID
CP0443715
Compound Name
US8846929, 301
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Formula
C26H37N3O3
Molecular Weight
439.6
Canonical SMILES
CCOC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C(C)CCC(C)C)c1=O
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InChI
InChI=1S/C26H37N3O3/c1-5-32-26(31)24-25(30)29(23-12-7-6-11-22(23)27-24)21-15-19-9-8-10-20(16-21)28(19)18(4)14-13-17(2)3/h6-7,11-12,17-21H,5,8-10,13-16H2,1-4H3/t18?,19-,20+,21+
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InChIKey
ZIHLXTNSZOYRPN-UQIMPDFKSA-N
Physicochemical Property
logP
4.9559
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
64.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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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ChEMBL ID
CHEMBL3698817
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 = 1396 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 = 162 nM
   TI
   LI
   LO
   TS