General Information of the Compound
Compound ID
CP0387959
Compound Name
(5-fluoro-6-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
    Show/Hide
Structure
Formula
C21H28FN3O3
Molecular Weight
389.471
Canonical SMILES
CC(C)N1CCC(CC1)Oc1cc2[nH]c(cc2cc1F)C(=O)N1CCOCC1
    Show/Hide
InChI
InChI=1S/C21H28FN3O3/c1-14(2)24-5-3-16(4-6-24)28-20-13-18-15(11-17(20)22)12-19(23-18)21(26)25-7-9-27-10-8-25/h11-14,16,23H,3-10H2,1-2H3
    Show/Hide
InChIKey
HNFOMWLERPVGCM-UHFFFAOYSA-N
Physicochemical Property
logP
3.031
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
57.8
Hydrogen Bond Donor Count
1
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: 44185243
SID: 85180582
ChEMBL ID
CHEMBL497632
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 112 nM
   TI
   LI
   LO
   TS
2
Ki = 366 nM
   TI
   LI
   LO
   TS