General Information of the Compound
Compound ID
CP0039875
Compound Name
1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea
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Synonyms
308831-61-0
56S17Z6X9M
AC1MI503
AKOS030629545
AS-35342
BDBM50122654
CHEMBL22055
CS-6434
DTXSID40184893
GTPL1185
HY-100209
L001648
MolPort-046-033-569
N-(4-(5-((benzyl(methyl)amino)methyl)-1-(2,6-difluorobenzyl)-1,2,3,4-tetrahydro-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl)phenyl)-N'-methoxyurea
SCHEMBL209021
Sufugolix
Sufugolix [INN:BAN]
Sufugolix(TAK-013)
TAK 013
TAK-013
UCQSBGOFELXYIN-UHFFFAOYSA-N
UNII-56S17Z6X9M
ZINC3842924
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Structure
Formula
C36H31F2N5O4S
Molecular Weight
667.738
Canonical SMILES
CONC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
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InChI
InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
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InChIKey
UCQSBGOFELXYIN-UHFFFAOYSA-N
CAS
308831-61-0
388563-81-3
Physicochemical Property
logP
6.5223
Rotatable Bonds
10
Heavy Atom Count
48
Polar Areas
97.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
48

"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).

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PubChem ID
CID: 3038517
SID: 12015459
ChEMBL ID
CHEMBL22055
DrugBank ID
DB06494
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
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  7
1
IC50 = 0.06 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.1 nM
 Bioactivity Info 
   TI
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3
IC50 = 0.6 nM
 Bioactivity Info 
   TI
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4
IC50 = 1.6 nM
 Bioactivity Info 
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5
IC50 = 1.9 nM
 Bioactivity Info 
   TI
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6
IC50 = 10 nM
 Bioactivity Info 
   TI
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   LO
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7
IC50 = 270 nM
 Bioactivity Info 
   TI
   LI
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CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  12
1
IC50 = 0.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.7 nM
 Bioactivity Info 
   TI
   LI
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3
IC50 = 0.8 nM
 Bioactivity Info 
   TI
   LI
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4
IC50 = 1.2 nM
 Bioactivity Info 
   TI
   LI
   LO
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5
IC50 = 1.9 nM
 Bioactivity Info 
   TI
   LI
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6
IC50 = 6 nM
 Bioactivity Info 
   TI
   LI
   LO
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7
IC50 = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
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8
IC50 = 12 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
9
IC50 = 24 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
10
IC50 = 110 nM
 Bioactivity Info 
   TI
   LI
   LO
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11
IC50 = 120 nM
 Bioactivity Info 
   TI
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12
IC50 = 190 nM
 Bioactivity Info 
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Biochemical Assays
1 IC50 = 0.1 nM
2 IC50 = 0.3 nM
3 IC50 = 0.4 nM
4 IC50 = 0.5 nM
5 IC50 = 0.6 nM
6 IC50 = 0.7 nM
7 IC50 = 0.8 nM
8 IC50 = 0.9 nM
9 IC50 = 1.1 nM
10 IC50 = 1.2 nM
11 IC50 = 1.3 nM
12 IC50 = 1.4 nM
13 IC50 = 1.8 nM
14 IC50 = 1.9 nM
15 IC50 = 2 nM
16 IC50 = 2.3 nM
17 IC50 = 2.5 nM
18 IC50 = 3 nM
19 IC50 = 4.3 nM
20 IC50 = 5.2 nM
21 IC50 = 6.3 nM
22 IC50 = 8.5 nM
23 IC50 = 9.7 nM
24 IC50 = 10 nM
25 IC50 = 12.1 nM
26 IC50 = 23.4 nM
27 IC50 = 24.4 nM
28 IC50 = 94.9 nM
29 IC50 = 108 nM
30 IC50 = 115 nM
31 IC50 = 148 nM
32 IC50 = 192 nM
33 IC50 = 193 nM
34 IC50 = 240 nM
35 IC50 = 242 nM
36 IC50 = 470 nM
37 IC50 = 1070 nM
38 Ki = 0.2 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
IC50 = 1.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( TAK-013 )
Drug Name TAK-013
Indication
Uterine fibroids
Discontinued in Phase 2
Target(s)
Gonadotropin-releasing hormone receptor (GNRHR)
 Target Info 
Inhibitor