General Information of the Compound
Compound ID
CP0073270
Compound Name
N-[2-(2-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide
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Synonyms
AC1N5IDZ
BDBM50086013
CCG-204786
CHEMBL10009
CTK8G0268
EU-0100701
GTPL1350
I 5531
IIK-7
IIK7
IIK7, solid
L000306
Lopac-I-5531
Lopac0_000701
N-Butanoyl 2-(9-methoxy-6H-iso-indolo[
N-Butanoyl 2-(9-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethanamine
N-[2-(2-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide
N-[2-(2-methoxy-6H-isoindolo[2,3-a]indol-11-yl)ethyl]butanamide
NCGC00015557-01
NCGC00015557-02
NCGC00015557-03
NCGC00094053-01
NCGC00094053-02
SCHEMBL19612546
SR-01000075939
SR-01000075939-1
ZINC2510569
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Structure
Formula
C22H24N2O2
Molecular Weight
348.446
Canonical SMILES
CCCC(=O)NCCc1c2-c3ccccc3Cn2c2ccc(OC)cc12
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InChI
InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
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InChIKey
RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.1374
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
43.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 4172142
SID: 14925275
ChEMBL ID
CHEMBL10009
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: PT01843, Melatonin receptor type 1A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3
 Cell Line Info 
Mus musculus (Mouse)  1
1
Ki = 4.47 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02174, Melatonin receptor type 1B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3
 Cell Line Info 
Mus musculus (Mouse)  1
1
Ki = 0.05 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( IIK7 )
Drug Name IIK7
Target(s)
Melatonin receptor type 1A (MTNR1A)
 Target Info 
Agonist