General Information of the Compound
Compound ID
CP0442562
Compound Name
3-methyl-7-phenyl-2,3,4,5,6,7,8,9-octahydro-1H-azecino[5,4-b]indole
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Structure
Formula
C22H26N2
Molecular Weight
318.464
Canonical SMILES
CN1CCCC(Cc2[nH]c3ccccc3c2CC1)c1ccccc1
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InChI
InChI=1S/C22H26N2/c1-24-14-7-10-18(17-8-3-2-4-9-17)16-22-20(13-15-24)19-11-5-6-12-21(19)23-22/h2-6,8-9,11-12,18,23H,7,10,13-16H2,1H3
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InChIKey
FSJRHAHONPJFLQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.7623
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
19.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
24

"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: 11674133
SID: 16778115
ChEMBL ID
CHEMBL381573
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