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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.