General Information of the Compound
Compound ID
CP0165743
Compound Name
4-Chloro-3-hydroxy-7-methyl-5,6,7,8,9,14-hexahydrodibenzo[d,g]azecine
    Show/Hide
Structure
Formula
C18H20ClNO
Molecular Weight
301.817
Canonical SMILES
CN1CCc2ccccc2Cc2ccc(O)c(Cl)c2CC1
    Show/Hide
InChI
InChI=1S/C18H20ClNO/c1-20-10-8-13-4-2-3-5-14(13)12-15-6-7-17(21)18(19)16(15)9-11-20/h2-7,21H,8-12H2,1H3
    Show/Hide
InChIKey
KRGBBAYNHOEQOO-UHFFFAOYSA-N
Physicochemical Property
logP
3.6668
Rotatable Bonds
0
Heavy Atom Count
21
Polar Areas
23.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 11681599
SID: 17499210
ChEMBL ID
CHEMBL203637
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 = 0.46 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.8128 nM
2 Ki = 0.83 nM
Protein ID: PT01169, D(1B) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.053 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.057 nM
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 = 6.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.548 nM
2 Ki = 4 nM