General Information of the Compound
Compound ID
CP0363519
Compound Name
3-((R)-2-Amino-3-phenyl-propyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
    Show/Hide
Structure
Formula
C28H26F3N3O3
Molecular Weight
509.528
Canonical SMILES
COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)Cc2ccccc2)c1=O
    Show/Hide
InChI
InChI=1S/C28H26F3N3O3/c1-17-25(20-10-6-13-24(37-2)26(20)31)27(35)34(15-19(32)14-18-8-4-3-5-9-18)28(36)33(17)16-21-22(29)11-7-12-23(21)30/h3-13,19H,14-16,32H2,1-2H3/t19-/m1/s1
    Show/Hide
InChIKey
VEZUKTIPDDOQAW-LJQANCHMSA-N
Physicochemical Property
logP
4.02962
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
79.25
Hydrogen Bond Donor Count
1
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: 11192019
SID: 16296912
ChEMBL ID
CHEMBL119149
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 = 66 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 66 nM