Details of the Drug

General Information of Drug (ID: DMH76C5)

Drug Name
2-methoxy-1-naphthaldehyde thiosemicarbazone
Synonyms
CHEMBL90867; 2-methoxy-1-naphthaldehyde thiosemicarbazone; 65110-22-7; NSC525522; AC1OBL0Z; ARONIS022059; SCHEMBL13954727; DTXSID80425959; MolPort-009-657-950; MolPort-001-023-825; ZINC4483101; BDBM50114597; STK028739; AKOS000488676; NSC-525522; KB-94431; ST035230; BB0276319; AN-329/40200631; [(E)-(2-methoxynaphthalen-1-yl)methylideneamino]thiourea; {[(1E)-2-(2-methoxynaphthyl)-1-azavinyl]amino}aminomethane-1-thione
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) 259.329
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H13N3OS
IUPAC Name
[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]thiourea
Canonical SMILES
COC1=C(C2=CC=CC=C2C=C1)/C=N/NC(=S)N
InChI
InChI=1S/C13H13N3OS/c1-17-12-7-6-9-4-2-3-5-10(9)11(12)8-15-16-13(14)18/h2-8H,1H3,(H3,14,16,18)/b15-8+
InChIKey
DXTYDDVJOBCCHE-OVCLIPMQSA-N
Cross-matching ID
PubChem CID
6875577
ChEBI ID
CHEMBL90867
CAS Number
65110-22-7
TTD ID
D0DT5K
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Trypanosoma Cruzipain (Trypano CYSP) TTEAID7 CYSP_TRYCR Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and structure-activity relationship study of potent trypanocidal thio semicarbazone inhibitors of the trypanosomal cysteine protease cruz... J Med Chem. 2002 Jun 20;45(13):2695-707.