General Information of the Compound
Compound ID
CP0493096
Compound Name
N-[3-[1-[2-[1-(4-fluorophenyl)benzimidazol-2-yl]ethyl]piperidin-4-yl]phenyl]acetamide
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Structure
Formula
C28H29FN4O
Molecular Weight
456.565
Canonical SMILES
CC(=O)Nc1cccc(c1)C1CCN(CCc2nc3ccccc3n2-c2ccc(F)cc2)CC1
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InChI
InChI=1S/C28H29FN4O/c1-20(34)30-24-6-4-5-22(19-24)21-13-16-32(17-14-21)18-15-28-31-26-7-2-3-8-27(26)33(28)25-11-9-23(29)10-12-25/h2-12,19,21H,13-18H2,1H3,(H,30,34)
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InChIKey
PLBUWRAQUFITGN-UHFFFAOYSA-N
Physicochemical Property
logP
5.5451
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 49865977
ChEMBL ID
CHEMBL1224231
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)  2
1
IC50 = 336 nM
   TI
   LI
   LO
   TS
2
IC50 = 1467 nM
   TI
   LI
   LO
   TS