Details of the Drug

General Information of Drug (ID: DM48HVI)

Drug Name
JTT-551
Indication
Disease Entry ICD 11 Status REF
Type-2 diabetes 5A11 Terminated [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 605.9
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H43N3O3S2
IUPAC Name
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
Canonical SMILES
CCCC(CCC)C1=CC=C(C=C1)OCC2=CC=C(C=C2)C3=CSC(=N3)CN(CC4=NC=C(S4)C(C)(C)C)CC(=O)O
InChI
InChI=1S/C34H43N3O3S2/c1-6-8-25(9-7-2)26-14-16-28(17-15-26)40-22-24-10-12-27(13-11-24)29-23-41-32(36-29)20-37(21-33(38)39)19-31-35-18-30(42-31)34(3,4)5/h10-18,23,25H,6-9,19-22H2,1-5H3,(H,38,39)
InChIKey
FKGBFRNVTCFMGU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23080446
ChEBI ID
CHEMBL1765350
TTD ID
D0DN1I
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein-tyrosine phosphatase 1B (PTP1B) TTMS7KP PTN1_HUMAN Inhibitor [1]
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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
Protein-tyrosine phosphatase 1B (PTP1B) DTT PTPN1 9.44E-01 7.21E-03 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pharmacological effects of JTT-551, a novel protein tyrosine phosphatase 1B inhibitor, in diet-induced obesity mice. J Diabetes Res. 2014;2014:680348.