General Information of the Compound
Compound ID
CP0404705
Compound Name
1-(2-Amino-4-methyl-pentyl)-3-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-[1,3,5]triazinane-2,4,6-trione
    Show/Hide
Structure
Formula
C23H25F3N4O4
Molecular Weight
478.471
Canonical SMILES
COc1cccc(c1F)-n1c(=O)n(CC(N)CC(C)C)c(=O)n(Cc2c(F)cccc2F)c1=O
    Show/Hide
InChI
InChI=1S/C23H25F3N4O4/c1-13(2)10-14(27)11-28-21(31)29(12-15-16(24)6-4-7-17(15)25)23(33)30(22(28)32)18-8-5-9-19(34-3)20(18)26/h4-9,13-14H,10-12,27H2,1-3H3
    Show/Hide
InChIKey
WWLQZJAWSMSPKG-UHFFFAOYSA-N
Physicochemical Property
logP
2.0085
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
101.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44387883
ChEMBL ID
CHEMBL179212
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: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 620 nM
   TI
   LI
   LO
   TS