General Information of the Compound
Compound ID
CP0553853
Compound Name
US8637501, 13
    Show/Hide
Structure
Formula
C23H21FN4O2
Molecular Weight
404.445
Canonical SMILES
Fc1ccc(COc2ccn(-c3ccc4c5CCNCCc5[nH]c4c3)c(=O)c2)nc1
    Show/Hide
InChI
InChI=1S/C23H21FN4O2/c24-15-1-2-16(26-13-15)14-30-18-7-10-28(23(29)12-18)17-3-4-19-20-5-8-25-9-6-21(20)27-22(19)11-17/h1-4,7,10-13,25,27H,5-6,8-9,14H2
    Show/Hide
InChIKey
LVEBSAZEYLPLME-UHFFFAOYSA-N
Physicochemical Property
logP
3.1201
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
71.94
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 49868941
SID: 104543877
ChEMBL ID
CHEMBL3665320
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 10.3 nM
   TI
   LI
   LO
   TS