General Information of the Compound
Compound ID
CP0551139
Compound Name
US8846929, 6
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Structure
Formula
C28H36N4O
Molecular Weight
444.623
Canonical SMILES
O=c1c(NCc2ccccc2)nc2ccccc2n1C1CCN(CC1)C1CCCCCCC1
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InChI
InChI=1S/C28H36N4O/c33-28-27(29-21-22-11-5-4-6-12-22)30-25-15-9-10-16-26(25)32(28)24-17-19-31(20-18-24)23-13-7-2-1-3-8-14-23/h4-6,9-12,15-16,23-24H,1-3,7-8,13-14,17-21H2,(H,29,30)
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InChIKey
HZXQEXIWMIAORH-UHFFFAOYSA-N
Physicochemical Property
logP
5.7584
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 59450940
ChEMBL ID
CHEMBL3698837
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 = 11122 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 = 165.2 nM
   TI
   LI
   LO
   TS