General Information of the Compound
Compound ID
CP0338284
Compound Name
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
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Synonyms
1-(4-(1-(2,6-difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea
737789-87-6
AKOS027440398
AOMXMOCNKJTRQP-UHFFFAOYSA-N
BCP21587
BDBM50347982
CHEMBL1800159
CS-5917
DB11853
DTXSID40224167
EX-A1083
GTPL5586
MolPort-044-567-649
P76B05O5V6
Relugolix
Relugolix (JAN/INN)
Relugolix [USAN:INN]
SB16721
SCHEMBL778416
TAK 385
TAK-385
TAK-385/TAK385
TAK385
UNII-P76B05O5V6
ZINC43206033
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Structure
Formula
C29H27F2N7O5S
Molecular Weight
623.642
Canonical SMILES
CONC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccc(OC)nn3)c(=O)c2c1CN(C)C
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InChI
InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
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InChIKey
AOMXMOCNKJTRQP-UHFFFAOYSA-N
CAS
737789-87-6
Physicochemical Property
logP
3.7505
Rotatable Bonds
9
Heavy Atom Count
44
Polar Areas
132.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
11
Complexity
44

"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: 10348973
SID: 15360452
ChEMBL ID
CHEMBL1800159
DrugBank ID
DB11853
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)  4
1
IC50 = 0.08 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.33 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 0.82 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 18 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
Kd = 0.372 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 0.84 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
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 = 0.32 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Relugolix )
Drug Name Relugolix
Company Takeda
Indication
Prostate cancer
Approved
Endometriosis
Phase 3
Target(s)
Gonadotropin-releasing hormone receptor (GNRHR)
 Target Info 
Antagonist