General Information of the Compound
Compound ID
CP0406532
Compound Name
1-(2-fluoro-benzyl)-3-(3-methoxy-phenyl)-8-[4-(6-methyl-pyridin-3-yl)-benzyl]-1,3,8-triaza-spiro[4.5]decane-2,4-dione
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Structure
Formula
C34H33FN4O3
Molecular Weight
564.661
Canonical SMILES
COc1cccc(c1)N1C(=O)N(Cc2ccccc2F)C2(CCN(Cc3ccc(cc3)-c3ccc(C)nc3)CC2)C1=O
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InChI
InChI=1S/C34H33FN4O3/c1-24-10-13-27(21-36-24)26-14-11-25(12-15-26)22-37-18-16-34(17-19-37)32(40)39(29-7-5-8-30(20-29)42-2)33(41)38(34)23-28-6-3-4-9-31(28)35/h3-15,20-21H,16-19,22-23H2,1-2H3
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InChIKey
PIUQYOUZNARGQR-UHFFFAOYSA-N
Physicochemical Property
logP
6.20832
Rotatable Bonds
7
Heavy Atom Count
42
Polar Areas
65.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 44425805
ChEMBL ID
CHEMBL230307
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 = 640 nM
   TI
   LI
   LO
   TS