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]
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
ChEBI ID
CHEMBL22055
CAS Number
308831-61-0
UNII
56S17Z6X9M
DrugBank ID
DB06494
TTD ID
D00VPV
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.