Details of the Drug

General Information of Drug (ID: DM8RY7G)

Drug Name

3-formyl-4-phenyl-1,2,5-oxadiazole 2-oxide

Synonyms

CHEMBL567637; 135733-34-5; 1,2,5-Oxadiazole-3-carboxaldehyde, 4-phenyl-, 2-oxide; 3-formyl-4-phenyl-1,2,5-oxadiazole n2-oxide; ACMC-20mvvi; 3-formyl-4-phenyl-1,2,5-oxadiazole 2-oxide; CTK0F4054; DTXSID00438521; 3-Formyl-4-phenylfurazan 2-oxide; BDBM50300756

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)

190.16

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H6N2O3
IUPAC Name: 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbaldehyde
Canonical SMILES: C1=CC=C(C=C1)C2=NO[N+](=C2C=O)[O-]
InChI: InChI=1S/C9H6N2O3/c12-6-8-9(10-14-11(8)13)7-4-2-1-3-5-7/h1-6H
InChIKey: MNNADPGXJASGIU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10352496
CAS Number: 135733-34-5
TTD ID: D05ABT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytoplasmic thioredoxin reductase (TXNRD1)	TTR7UJ3	TRXR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schis... J Med Chem. 2009 Oct 22;52(20):6474-83.