Details of the Drug

General Information of Drug (ID: DM1SH5R)

Drug Name
Oxotetrahydro-2-H-furo[3.2-b]pyrrol-4(5-H)-yl derivative 1
Synonyms PMID27998201-Compound-14
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 470.9
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H27ClN4O4
IUPAC Name
N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(1H-pyrazol-4-yl)benzamide
Canonical SMILES
C1CCC(CC1)[C@@H](C(=O)N2C[C@@H]([C@@H]3[C@H]2C(=O)CO3)Cl)NC(=O)C4=CC=CC(=C4)C5=CNN=C5
InChI
InChI=1S/C24H27ClN4O4/c25-18-12-29(21-19(30)13-33-22(18)21)24(32)20(14-5-2-1-3-6-14)28-23(31)16-8-4-7-15(9-16)17-10-26-27-11-17/h4,7-11,14,18,20-22H,1-3,5-6,12-13H2,(H,26,27)(H,28,31)/t18-,20-,21+,22+/m0/s1
InChIKey
CTSFUIJCUAXDOL-VXSCBNMQSA-N
Cross-matching ID
PubChem CID
44229370
TTD ID
D0QM0D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin K (CTSK) TTDZN01 CATK_HUMAN Inhibitor [1]
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cathepsin K (CTSK) DTT CTSK 2.85E-01 -1.14 -2.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.