General Information of the Compound
Compound ID
CP0513092
Compound Name
2-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
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Structure
Formula
C16H20N2
Molecular Weight
240.35
Canonical SMILES
CC1CCN2CCc3c([nH]c4ccccc34)C2C1
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InChI
InChI=1S/C16H20N2/c1-11-6-8-18-9-7-13-12-4-2-3-5-14(12)17-16(13)15(18)10-11/h2-5,11,15,17H,6-10H2,1H3
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InChIKey
RAGBGCLEOLTWAD-UHFFFAOYSA-N
Physicochemical Property
logP
3.497
Rotatable Bonds
0
Heavy Atom Count
18
Polar Areas
19.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
18

"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: 14539367
SID: 163488454
ChEMBL ID
CHEMBL2147673
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: PT01846, Neuronal acetylcholine receptor subunit alpha-7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 400 nM
   TI
   LI
   LO
   TS
2
Ki = 398.11 nM
   TI
   LI
   LO
   TS