Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01379)
Name
Relugolix
Synonyms    Click to Show/Hide the Synonyms of This API
Relugolix; 737789-87-6; TAK-385; TAK 385; UNII-P76B05O5V6; TAK385; 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; CHEMBL1800159; P76B05O5V6; 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; Relugolix [USAN:INN]; Orgovyx; TAK-385/TAK385; Relugolix (JAN/INN); Relugolix(TAK-385); SCHEMBL778416; GTPL5586; C29H27F2N7O5S; DTXSID40224167; AMY27916; BCP21587; EX-A1083; TAK-385; RVT-601; BDBM50347982; MFCD25976856; s5808; ZINC43206033; CS-5917; DB11853; SB16721; BS-18032; HY-16474; N-(4-(1-((2,6-Difluorophenyl)methyl)-5-((dimethylamino)methyl)-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno(2,3-d)pyrimidin-6-yl)phenyl)-N'-methoxyurea; D10888; Q21099000; 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(dimethylaminomethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[4,5-e]pyrimidin-6-yl]phenyl]-3-methoxyurea; 1-{4-[1-(2,6-difluorobenzyl)-5-dimethylaminomethyl-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl]phenyl}-3-methoxyurea; Urea, N-(4-(1-((2,6-difluorophenyl)methyl)-5-((dimethylamino)methyl)-1,2,3,4-tetrahydro-3-(6-methoxy-3-pyridazinyl)-2,4-dioxothieno(2,3-d)pyrimidin-6-yl)phenyl)-N'-methoxy-
Clinical Status
Approved
PubChem CID
10348973
Formula
C29H27F2N7O5S
Canonical SMILES
CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NOC
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)
InChIKey
AOMXMOCNKJTRQP-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=10348973"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 623.6 Topological Polar Surface Area 158
XlogP 3.2 Complexity 1010
Heavy Atom Count 44 Rotatable Bond Count 9
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 11
Full List of Drug Formulations (DFMs) Containing This API
          Relugolix 120 mg tablet Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Mannitol; Sodium Starch Glycolate; Hydroxypropyl Cellulose; Magnesium Stearate; Hypromellose; Titanium Dioxide; Ferric Oxide Red; Carnauba Wax
                   Dosage Form Tablet
                   Company Myovant Sciences
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [1]
Hydroxypropyl cellulose DIG Info Mephenytoin 4-hydroxylase (EC50 = 89.5 uM) [2]
Hypromellose DIG Info Cytochrome P450 3A5 (IC50 = 19.4 uM) [2]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [3]
References
1 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.
2 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
3 Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.