Details of the Drug

General Information of Drug (ID: DMFKQ1W)

Drug Name

T-98475

Synonyms

T 98475; T-98475; UNII-F1KLT23O3A; 192887-28-8; F1KLT23O3A; CHEMBL71917; CHEMBL544440; 7-[(2,6-Difluorophenyl)methyl]-4,7-dihydro-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl(phenylmethyl)amino]methyl]-4-oxo-thieno[2,3-b]pyridine-5-carboxylic acid 1-methylethyl ester; 199119-18-1; GTPL1184; SCHEMBL7497514; CTK8E7257; CHEBI:93085; DTXSID90432134; MolPort-023-276-465; HMS3269M21; ZINC4424097; BDBM50067485; AKOS024457145; NCGC00167759-01; Isopropyl 3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-2-(4-i

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

657.8

Logarithm of the Partition Coefficient (xlogp)

7.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C37H37F2N3O4S
IUPAC Name: propan-2-yl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxothieno[2,3-b]pyridine-5-carboxylate
Canonical SMILES: CC(C)C(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)OC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5
InChI: InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
InChIKey: RANJJVIMTOIWIN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9874838
ChEBI ID: CHEBI:93085
CAS Number: 192887-28-8
TTD ID: D02NCO

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)

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: 1184).
2	Non-peptide gonadotropin-releasing hormone receptor antagonists. J Med Chem. 2008 Jun 26;51(12):3331-48.