General Information of the Compound
Compound ID
CP0553268
Compound Name
5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
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Structure
Formula
C22H15FN2O4
Molecular Weight
390.37
Canonical SMILES
Fc1ccccc1COc1ccc2ccccc2c1C=C1C(=O)NC(=O)NC1=O
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InChI
InChI=1S/C22H15FN2O4/c23-18-8-4-2-6-14(18)12-29-19-10-9-13-5-1-3-7-15(13)16(19)11-17-20(26)24-22(28)25-21(17)27/h1-11H,12H2,(H2,24,25,26,27,28)
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InChIKey
XAESRBGDDLTENX-UHFFFAOYSA-N
Physicochemical Property
logP
3.3073
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
84.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 1342320
ChEMBL ID
CHEMBL4753288
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: PT02001, Orexin/Hypocretin receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 33113.11 nM
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   LI
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