General Information of the Compound
Compound ID
CP0857761
Compound Name
20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,12,14-pentaene-4,13-diol
    Show/Hide
Structure
Formula
C19H19NO2
Molecular Weight
293.366
Canonical SMILES
Oc1ccc2c(c1)[C@H]1c3cc(O)ccc3[C@H](C2)N2CCC[C@@H]12
    Show/Hide
InChI
InChI=1S/C19H19NO2/c21-12-4-3-11-8-18-14-6-5-13(22)10-16(14)19(15(11)9-12)17-2-1-7-20(17)18/h3-6,9-10,17-19,21-22H,1-2,7-8H2/t17-,18-,19-/m0/s1
    Show/Hide
InChIKey
ZJWOWDSIBIMUEW-FHWLQOOXSA-N
Physicochemical Property
logP
3.3049
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
43.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 122197485
ChEMBL ID
CHEMBL3707075
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3800 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
IC50 = 7200 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 130 nM
   TI
   LI
   LO
   TS