General Information of the Compound
Compound ID
CP0450102
Compound Name
US8846929, 119
    Show/Hide
Structure
Formula
C24H33N5O2
Molecular Weight
423.561
Canonical SMILES
O=C1CCN(N1)c1nc2ccccc2n(C2CCN(CC2)C2CCCCCCC2)c1=O
    Show/Hide
InChI
InChI=1S/C24H33N5O2/c30-22-14-17-28(26-22)23-24(31)29(21-11-7-6-10-20(21)25-23)19-12-15-27(16-13-19)18-8-4-2-1-3-5-9-18/h6-7,10-11,18-19H,1-5,8-9,12-17H2,(H,26,30)
    Show/Hide
InChIKey
BFATVKDIMUJHBW-UHFFFAOYSA-N
Physicochemical Property
logP
3.3876
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
70.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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
PubChem ID
CID: 59451297
ChEMBL ID
CHEMBL3695234
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 > 100000 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 = 381 nM
   TI
   LI
   LO
   TS