General Information of the Compound
Compound ID
CP0450786
Compound Name
US8846929, 355
    Show/Hide
Formula
C23H27N3O3
Molecular Weight
393.487
Canonical SMILES
OC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C23CCC(CC2)C3)c1=O
    Show/Hide
InChI
InChI=1S/C23H27N3O3/c27-21-20(22(28)29)24-18-3-1-2-4-19(18)25(21)17-11-15-5-6-16(12-17)26(15)23-9-7-14(13-23)8-10-23/h1-4,14-17H,5-13H2,(H,28,29)/t14?,15-,16+,17+,23?
    Show/Hide
InChIKey
VZTXSLGATKNYIQ-MVLYJXJVSA-N
Physicochemical Property
logP
3.5953
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
75.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
ChEMBL ID
CHEMBL3698823
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 > 20000 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 = 3891 nM
   TI
   LI
   LO
   TS