General Information of the Compound
Compound ID
CP0953779
Compound Name
3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-fluoro-phenyl)-6-methyl-1-pentyl-1H-pyrimidine-2,4-dione TFA
    Show/Hide
Structure
Formula
C26H29F4N3O4
Molecular Weight
523.527
Canonical SMILES
CCCCCn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C24H28FN3O2.C2HF3O2/c1-3-4-10-15-27-17(2)22(19-13-8-9-14-20(19)25)23(29)28(24(27)30)16-21(26)18-11-6-5-7-12-18;3-2(4,5)1(6)7/h5-9,11-14,21H,3-4,10,15-16,26H2,1-2H3;(H,6,7)/t21-;/m0./s1
    Show/Hide
InChIKey
WEGYJDXIJJORPL-BOXHHOBZSA-N
Physicochemical Property
logP
4.64802
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
107.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 44312820
ChEMBL ID
CHEMBL308154
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 = 230 nM
   TI
   LI
   LO
   TS