General Information of the Compound
Compound ID
CP0333635
Compound Name
1-(2-fluoro-benzyl)-3-(3-methoxy-phenyl)-8-(4-pyrrol-1-yl-benzyl)-1,3,8-triaza-spiro[4.5]decane-2,4-dione
    Show/Hide
Structure
Formula
C32H31FN4O3
Molecular Weight
538.623
Canonical SMILES
COc1cccc(c1)N1C(=O)N(Cc2ccccc2F)C2(CCN(Cc3ccc(cc3)-n3cccc3)CC2)C1=O
    Show/Hide
InChI
InChI=1S/C32H31FN4O3/c1-40-28-9-6-8-27(21-28)37-30(38)32(36(31(37)39)23-25-7-2-3-10-29(25)33)15-19-34(20-16-32)22-24-11-13-26(14-12-24)35-17-4-5-18-35/h2-14,17-18,21H,15-16,19-20,22-23H2,1H3
    Show/Hide
InChIKey
SPUNALFSCHUGOA-UHFFFAOYSA-N
Physicochemical Property
logP
5.6286
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
58.02
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
40

"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: 44425801
ChEMBL ID
CHEMBL231147
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1500 nM
   TI
   LI
   LO
   TS