General Information of the Compound
Compound ID
CP0496439
Compound Name
(1S,9R,16S)-16-benzyl-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
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Structure
Formula
C24H23N
Molecular Weight
325.455
Canonical SMILES
CN1[C@@H](Cc2ccccc2)[C@H]2c3ccccc3C[C@@H]1c1ccccc21
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InChI
InChI=1S/C24H23N/c1-25-22-16-18-11-5-6-12-19(18)24(21-14-8-7-13-20(21)22)23(25)15-17-9-3-2-4-10-17/h2-14,22-24H,15-16H2,1H3/t22-,23+,24+/m1/s1
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InChIKey
VFQGAVUIJAUGRU-SGNDLWITSA-N
Physicochemical Property
logP
4.9724
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
25

"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: 71450900
ChEMBL ID
CHEMBL2112841
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 = 3442 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 = 1710 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 = 1050 nM
   TI
   LI
   LO
   TS