Details of the Drug

General Information of Drug (ID: DM1Y2F0)

Drug Name
PBD150
Synonyms compound 53 [PMID 16420052]
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 320.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H20N4O2S
IUPAC Name
1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
Canonical SMILES
COC1=C(C=C(C=C1)NC(=S)NCCCN2C=CN=C2)OC
InChI
InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
InChIKey
FZQXMGLQANXZRP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6539196
TTD ID
D00JHN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutaminyl cyclase (QPCT) TTJ7YTV QPCT_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Amyloidogenic processing of amyloid precursor protein: evidence of a pivotal role of glutaminyl cyclase in generation of pyroglutamate-modified amyloid-beta. Biochemistry. 2008 Jul 15;47(28):7405-13.
2 The first potent inhibitors for human glutaminyl cyclase: synthesis and structure-activity relationship. J Med Chem. 2006 Jan 26;49(2):664-77.