Details of the Drug

General Information of Drug (ID: DMR0S8X)

Drug Name

4-hydroxy-3-nitrobenzaldehyde

Synonyms

4-Hydroxy-3-nitrobenzaldehyde; 3011-34-5; Benzaldehyde, 4-hydroxy-3-nitro-; 3-nitro-4-hydroxybenzaldehyde; CHEMBL378361; 4-hydroxy-3-nitro-benzaldehyde; 4-FORMYL-2-NITROPHENOL; YTHJCZRFJGXPTL-UHFFFAOYSA-N; 4-Hydroxy-3-nitrobenzaldehyde, 97%; EINECS 221-141-6; NSC138267; NSC 138267; PubChem8135; ACMC-1CJNU; AC1L2BHN; 4-hydroxy-3-nitrobenzaldeyde; KSC223K5F; SCHEMBL244093; 4-hydroxyl-3-nitrobenzaldehyde; 4-Hydroxy-3-nitro benzaldehyde; Jsp005694; KS-00000AYN; CTK1C3552; DTXSID80184195; MolPort-000-156-359; ZINC562702; ACT01022

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)

167.12

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C7H5NO4
IUPAC Name: 4-hydroxy-3-nitrobenzaldehyde
Canonical SMILES: C1=CC(=C(C=C1C=O)[N+](=O)[O-])O
InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 18169
CAS Number: 3011-34-5
TTD ID: D03VZF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA transaminase (ABAT)	TTT2LD9	GABT_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition of GABA shunt enzymes' activity by 4-hydroxybenzaldehyde derivatives. Bioorg Med Chem Lett. 2006 Feb;16(3):592-5.