General Information of the Compound
Compound ID
CP0284993
Compound Name
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]methanone
    Show/Hide
Synonyms
GSK-334429
GSK-357868
GSK-678103
H3 antagonists (cognitive disorder)
H3 antagonists (cognitive disorder), GlaxoSmithKline
    Show/Hide
Structure
Formula
C20H29F3N4O
Molecular Weight
398.473
Canonical SMILES
CC(C)N1CCCN(CC1)C(=O)C1CCN(CC1)c1ccc(nc1)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3
    Show/Hide
InChIKey
AHHPKVQYHXNBQN-UHFFFAOYSA-N
Physicochemical Property
logP
3.2595
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
39.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 11452311
SID: 16551353
ChEMBL ID
CHEMBL2151157
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.1259 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.512 nM
2 Ki = 0.3162 nM
Clinical Information about the Compound
Drug 1 ( GSK-334429 )
Drug Name GSK-334429
Company GlaxoSmithKline plc
Indication
Cognitive impairment
Investigative
Target(s)
Histamine H3 receptor (H3R)
Antagonist