General Information of the Compound
Compound ID
CP0497311
Compound Name
1-((R)-2-Amino-2-phenyl-ethyl)-3-(2,6-difluoro-benzyl)-5-(2-fluoro-phenyl)-[1,3,5]triazinane-2,4,6-trione
    Show/Hide
Structure
Formula
C24H19F3N4O3
Molecular Weight
468.435
Canonical SMILES
N[C@@H](Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1
    Show/Hide
InChI
InChI=1S/C24H19F3N4O3/c25-17-10-6-11-18(26)16(17)13-29-22(32)30(14-20(28)15-7-2-1-3-8-15)24(34)31(23(29)33)21-12-5-4-9-19(21)27/h1-12,20H,13-14,28H2/t20-/m0/s1
    Show/Hide
InChIKey
MWAZFHKPZKCATC-FQEVSTJZSA-N
Physicochemical Property
logP
2.3265
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
92.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 44390758
ChEMBL ID
CHEMBL182284
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 = 89 nM
   TI
   LI
   LO
   TS