General Information of the Compound
Compound ID
CP0196815
Compound Name
4-(8-Methyl-9H-1,3-dioxa-6,7-diaza-cyclohepta[f]inden-5-yl)-phenylamine
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Synonyms
1-(p-Aminophenyl)-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine hydrochloride
102771-26-6
4-(8-Methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)benzenamine
4-(8-methyl-9h-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
471V8NZ5X3
Benzenamine, 4-(8-methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)-
Benzenamine,4-(8-methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)-
C17H15N3O2
CHEBI:79560
CHEMBL275006
GYKI 52466
GYKI 52466 HCl
GYKI-52466
Gyki-52466
UNII-471V8NZ5X3
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Structure
Formula
C17H15N3O2
Molecular Weight
293.326
Canonical SMILES
CC1=NN=C(c2ccc(N)cc2)c2cc3OCOc3cc2C1
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InChI
InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
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InChIKey
LFBZZHVSGAHQPP-UHFFFAOYSA-N
CAS
102771-26-6
Physicochemical Property
logP
2.7669
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
69.2
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 3538
SID: 14824929
ChEMBL ID
CHEMBL275006
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: PT01829, Glutamate receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 4000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000107 HEK293S
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 5000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GYKI-52466 )
Drug Name GYKI-52466
Indication
Alzheimer disease
Terminated
Target(s)
Glutamate receptor AMPA 1 (GRIA1)
 Target Info 
Inhibitor