Details of the Drug

General Information of Drug (ID: DMI7Z1Y)

Drug Name
JTT-553
Synonyms DGAT1 inhibitor (oral, obesity) Japan Tobacco
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 488.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C25H27F3N4O3
IUPAC Name
2-[6-[4-amino-7,7-dimethyl-2-(trifluoromethyl)pyrimido[4,5-b][1,4]oxazin-6-yl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetic acid
Canonical SMILES
CC1(C(=NC2=C(N=C(N=C2O1)C(F)(F)F)N)C3=CC4=C(C=C3)C5(CCC(CC5)CC(=O)O)CC4)C
InChI
InChI=1S/C25H27F3N4O3/c1-23(2)19(30-18-20(29)31-22(25(26,27)28)32-21(18)35-23)15-3-4-16-14(12-15)7-10-24(16)8-5-13(6-9-24)11-17(33)34/h3-4,12-13H,5-11H2,1-2H3,(H,33,34)(H2,29,31,32)
InChIKey
YFJNLPDVCDNOMJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10435589
CAS Number
701232-94-2
TTD ID
D0U5NY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Diacylglycerol acyltransferase 1 (DGAT1) TTF8P9I DGAT1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Obesity
ICD Disease Classification 5B81
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Diacylglycerol acyltransferase 1 (DGAT1) DTT DGAT1 3.51E-01 -0.41 -0.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800026874)
2 JTT-553, a novel Acyl CoA:diacylglycerol acyltransferase (DGAT) 1 inhibitor, improves glucose metabolism in diet-induced obesity and genetic T2DM mice. J Pharmacol Sci. 2015 Sep;129(1):51-8.