Details of the Drug

General Information of Drug (ID: DMTGYSO)

Drug Name
Fasiglifam hemihydrate
Synonyms
Fasiglifam hemihydrate; 1374598-80-7; UNII-8LDT91CH8A; 8LDT91CH8A; TAK-875 Hemihydrate; Fasiglifam hydrate (JAN); DTXSID80160191; MolPort-035-395-707; EX-A2165; s2637; AKOS025404925; 3-Benzofuranacetic acid, 6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)(1,1'-biphenyl)-3-yl)methoxy)-2,3-dihydro-, hydrate (2:1), (3S)-; (3S)-6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy) biphenyl-3-yl)methoxy)-2,3-dihydro-l-benzofuran-3-yl)acetic acid hydrate; SC-95595; BC600332; (3S)-6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)
Indication
Disease Entry ICD 11 Status REF
Type-2 diabetes 5A11 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
3		 Molecular Weight 1067.3
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 22
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 15
Chemical Identifiers
Formula
C58H66O15S2
IUPAC Name
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;hydrate
Canonical SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C.CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C.O
InChI
InChI=1S/2C29H32O7S.H2O/c2*1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24;/h2*4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31);1H2/t2*23-;/m11./s1
InChIKey
OJXYMYYDAVXPIK-IWKNALKQSA-N
Cross-matching ID
PubChem CID
57339446
CAS Number
1374598-80-7
TTD ID
D0M0WV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Free fatty acid receptor 1 (GPR40) TTB8FUC FFAR1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Type-2 diabetes
ICD Disease Classification 5A11
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Free fatty acid receptor 1 (GPR40) DTT FFAR1 6.14E-01 -0.08 -1.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02015780) Fasiglifam in Type 2 Diabetic Subjects With Chronic Kidney Disease Stage 4 or 5 on Hemodialysis. U.S. National Institutes of Health.
2 A novel antidiabetic drug, fasiglifam/TAK-875, acts as an ago-allosteric modulator of FFAR1. PLoS One. 2013 Oct 10;8(10):e76280.