General Information of Drug (ID: DM4F1GJ)

Drug Name
1-[4-(Benzothiazol-2-yloxy)benzyl]piperidin-4-ol
Synonyms Benzthiazole compound, 33e; CHEMBL479752; SCHEMBL4692452; BDBM24232
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H20N2O2S
IUPAC Name
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-ol
Canonical SMILES
C1CN(CCC1O)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H20N2O2S/c22-15-9-11-21(12-10-15)13-14-5-7-16(8-6-14)23-19-20-17-3-1-2-4-18(17)24-19/h1-8,15,22H,9-13H2
InChIKey
CFTXJKKITUELKJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11473281
TTD ID
D09BWE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene A-4 hydrolase (LTA4H) TTXZEAJ LKHA4_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Leukotriene A-4 hydrolase (LTA4H) DTT LTA4H 1.31E-48 -1.22 -2.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity. J Med Chem. 2008 Jul 24;51(14):4150-69.