Details of the Drug

General Information of Drug (ID: DMG6KXB)

Drug Name
MK-8245
Synonyms
MK-8245; 1030612-90-8; MK8245; MK 8245; UNII-537E7QE8LX; 537E7QE8LX; CHEMBL1938870; 5-[3-[4-(2-Bromo-5-fluorophenoxy)-1-piperidinyl]-5-isoxazolyl]-2H-tetrazole-2-acetic acid; 2H-Tetrazole-2-acetic acid, 5-[3-[4-(2-bromo-5-fluorophenoxy)-1-piperidinyl]-5-isoxazolyl]-;2H-Tetrazole-2-acetic acid, 5-[3-[4-(2-bromo-5-fluorophenoxy)-1-piperidinyl]-5-isoxazolyl]-; 2-(5-(3-(4-(2-bromo-5-fluorophenoxy)piperidin-1-yl)isoxazol-5-yl)-2H-tetrazol-2-yl)acetic acid; UJEAABFSXKCSGI-UHFFFAOYSA-N; C17H16BrFN6O4; MLS006011144
Indication
Disease Entry ICD 11 Status REF
Type-2 diabetes 5A11 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 467.2
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C17H16BrFN6O4
IUPAC Name
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
Canonical SMILES
C1CN(CCC1OC2=C(C=CC(=C2)F)Br)C3=NOC(=C3)C4=NN(N=N4)CC(=O)O
InChI
InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
InChIKey
UJEAABFSXKCSGI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24988881
CAS Number
1030612-90-8
DrugBank ID
DB13024
TTD ID
D0S0RS
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acyl-CoA desaturase (SCD) TT6RIOV ACOD_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Solute carrier organic anion transporter family member 1B1 (SLCO1B1) OTNEN8QK SO1B1_HUMAN Regulation of Drug Effects [2]
Solute carrier organic anion transporter family member 1B3 (SLCO1B3) OTOM3BUH SO1B3_HUMAN Regulation of Drug Effects [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
Acyl-CoA desaturase (SCD) DTT SCD 4.73E-01 0.2 0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00846391) A Study to Assess the Safety and Efficacy of MK8245 in Patients With Type 2 Diabetes Mellitus and Inadequate Glycemic Control (MK8245-005 AM2). U.S. National Institutes of Health.
2 Development of a liver-targeted stearoyl-CoA desaturase (SCD) inhibitor (MK-8245) to establish a therapeutic window for the treatment of diabetes and dyslipidemia. J Med Chem. 2011 Jul 28;54(14):5082-96.