Details of the Drug

General Information of Drug (ID: DM0TDZI)

Drug Name

TAK-013

Synonyms

Sufugolix; TAK-013; 308831-61-0; UNII-56S17Z6X9M; CHEMBL22055; 56S17Z6X9M; TAK 013; Sufugolix [INN:BAN]; Sufugolix(TAK-013); SCHEMBL209021; GTPL1185; AC1MI503; DTXSID40184893; UCQSBGOFELXYIN-UHFFFAOYSA-N; MolPort-046-033-569; ZINC3842924; BDBM50122654; AKOS030629545; CS-6434; AS-35342; HY-100209; L001648; 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

Indication

Disease Entry	ICD 11	Status	REF
Uterine fibroids	2E86.0	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

667.7

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C36H31F2N5O4S
IUPAC Name: 1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
Canonical SMILES: CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC
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)
InChIKey: UCQSBGOFELXYIN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3038517
CAS Number: 308831-61-0
TTD ID: D00VPV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gonadotropin-releasing hormone receptor (GNRHR)	TT8R70G	GNRHR_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1185).
2	Non-peptide gonadotropin-releasing hormone receptor antagonists. J Med Chem. 2008 Jun 26;51(12):3331-48.