General Information of the Compound
Compound ID
CP0904376
Compound Name
(+/-)-3-Methyl-6-(naphthalen-2-yl)-1-m-tolyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol hydrobromide
    Show/Hide
Structure
Formula
C28H28BrNO2
Molecular Weight
490.441
Canonical SMILES
Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3-c2ccc3ccccc3c2)c1
    Show/Hide
InChI
InChI=1S/C28H27NO2.BrH/c1-18-6-5-9-21(14-18)25-17-29(2)13-12-23-24(25)16-26(30)28(31)27(23)22-11-10-19-7-3-4-8-20(19)15-22;/h3-11,14-16,25,30-31H,12-13,17H2,1-2H3;1H
    Show/Hide
InChIKey
LWWHHIDFSNZETQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.42412
Rotatable Bonds
2
Heavy Atom Count
32
Polar Areas
43.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 44588958
ChEMBL ID
CHEMBL520821
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 4.88 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 29 nM
   TI
   LI
   LO
   TS