General Information of the Compound
Compound ID
CP0433459
Compound Name
6-ethyl-5,6,7,8,13,14-hexahydroindolo[3,2-e]benzazonine
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Structure
Formula
C20H22N2
Molecular Weight
290.41
Canonical SMILES
CCN1CCc2c(Cc3ccccc3C1)[nH]c1ccccc21
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InChI
InChI=1S/C20H22N2/c1-2-22-12-11-18-17-9-5-6-10-19(17)21-20(18)13-15-7-3-4-8-16(15)14-22/h3-10,21H,2,11-14H2,1H3
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InChIKey
GILRVKMKQIBKOK-UHFFFAOYSA-N
Physicochemical Property
logP
4.1367
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
19.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
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).

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PubChem ID
CID: 11716230
SID: 16821212
ChEMBL ID
CHEMBL201288
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 > 10000 nM
   TI
   LI
   LO
   TS
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 > 10000 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 > 10000 nM
   TI
   LI
   LO
   TS