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]
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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
CAS Number: 65110-22-7
TTD ID: D0DT5K

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.