Details of the Drug

General Information of Drug (ID: DMMYJ3R)

Drug Name
2-[4-(2-Piperidin-1-ylethyl)phenoxy]benzothiazole
Synonyms Benzthiazole compound, 27b; SCHEMBL2168381; CHEMBL470753; BDBM24223
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): 1 Molecular Weight (mw) 338.5
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H22N2OS
IUPAC Name
2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzothiazole
Canonical SMILES
C1CCN(CC1)CCC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H22N2OS/c1-4-13-22(14-5-1)15-12-16-8-10-17(11-9-16)23-20-21-18-6-2-3-7-19(18)24-20/h2-3,6-11H,1,4-5,12-15H2
InChIKey
DHHMVJVCMLXZBO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11427736
ChEBI ID
CHEMBL470753
TTD ID
D0Q8LS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.