General Information of the Compound
Compound ID
CP0046868
Compound Name
(R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethyl)-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4(1H,3H)-dione
    Show/Hide
Synonyms
2,4(1H,3H)-Pyrimidinedione, 3-((2R)-2-amino-2-phenylethyl)-1-((2,6-difluorophenyl)methyl)-5-(2-fluoro-3-methoxyphenyl)-6-methyl-
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
352290-60-9
3FWQ4MD98O
API0005260
BDBM50162007
CHEMBL179691
FT-0771447
GTPL1178
GTPL1187
KB-138000
NBI 42902
NBI-42902
NBI42902
SCHEMBL5758034
UNII-3FWQ4MD98O
ZINC6716969
    Show/Hide
Structure
Formula
C27H24F3N3O3
Molecular Weight
495.501
Canonical SMILES
COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
    Show/Hide
InChI
InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1
    Show/Hide
InChIKey
CJUWBZDJMYYRDG-QFIPXVFZSA-N
Physicochemical Property
logP
4.15962
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
79.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 11167850
SID: 16247393
ChEMBL ID
CHEMBL179691
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 0.59 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000194 RBL-1
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
IC50 = 2.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 87 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.56 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.5 nM
2 IC50 = 0.6 nM
3 IC50 = 0.7 nM
4 IC50 = 0.8 nM
5 IC50 = 0.9 nM
6 IC50 = 1 nM
7 IC50 = 1.1 nM
8 IC50 = 1.2 nM
9 IC50 = 1.3 nM
10 IC50 = 1.4 nM
11 IC50 = 1.5 nM
12 IC50 = 1.6 nM
13 IC50 = 1.7 nM
14 IC50 = 1.8 nM
15 IC50 = 2.3 nM
16 IC50 = 2.4 nM
17 IC50 = 2.5 nM
18 IC50 = 2.6 nM
19 IC50 = 2.7 nM
20 IC50 = 2.8 nM
21 IC50 = 3 nM
22 IC50 = 3.1 nM
23 IC50 = 3.2 nM
24 IC50 = 3.4 nM
25 IC50 = 3.7 nM
26 IC50 = 5.5 nM
27 IC50 = 5.7 nM
28 IC50 = 6.6 nM
29 IC50 = 7.5 nM
30 IC50 = 8 nM
31 IC50 = 8.9 nM
32 IC50 = 9.2 nM
33 IC50 = 11.4 nM
34 IC50 = 13.9 nM
35 IC50 = 15.2 nM
36 IC50 = 24.2 nM
37 IC50 = 42.7 nM
38 IC50 = 80 nM
39 IC50 = 123 nM
40 IC50 = 182 nM
41 IC50 = 262 nM
42 IC50 = 980 nM
43 IC50 = 4200 nM
44 IC50 = 5000 nM
45 IC50 = 5030 nM
46 IC50 = 5200 nM
47 Ki = 0.56 nM
48 Ki = 3.5 nM
Protein ID: PT02079, Gonadotropin-releasing hormone receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 5.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.5 nM
Protein ID: PT01997, Gonadotropin-releasing hormone receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 6100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3000 nM
Clinical Information about the Compound
Drug 1 ( NBI-42902 )
Drug Name NBI-42902
Indication
Prostate cancer
Discontinued in Phase 1
Target(s)
Gonadotropin-releasing hormone receptor (GNRHR)
 Target Info 
Inhibitor