Farylhydrazone A

Details

• Internal ID: 3f5ae7ff-69eb-4622-a84f-9b4e8e587e2b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 2-[(2E)-2-[1-(carboxymethylamino)-1-oxopropan-2-ylidene]hydrazinyl]benzoic acid
• SMILES (Canonical): CC(=NNC1=CC=CC=C1C(=O)O)C(=O)NCC(=O)O
• SMILES (Isomeric): C/C(=N\NC1=CC=CC=C1C(=O)O)/C(=O)NCC(=O)O
• InChI: InChI=1S/C12H13N3O5/c1-7(11(18)13-6-10(16)17)14-15-9-5-3-2-4-8(9)12(19)20/h2-5,15H,6H2,1H3,(H,13,18)(H,16,17)(H,19,20)/b14-7+
• InChI Key: XWKNZWMZVKJEKJ-VGOFMYFVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃N₃O₅
• Molecular Weight: 279.25 g/mol
• Exact Mass: 279.08552052 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 1.20

Synonyms

• CHEMBL1669193
• CHEBI:70181
• NSC766993
• NSC-766993
• Q27138522

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.56%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	96.95%	87.67%
CHEMBL4040	P28482	MAP kinase ERK2	94.61%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.56%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.99%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.32%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.92%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.91%	89.34%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	87.64%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.97%	95.50%
CHEMBL1938211	O15054	Lysine-specific demethylase 6B	84.83%	83.33%
CHEMBL3401	O75469	Pregnane X receptor	84.48%	94.73%
CHEMBL3308	P55212	Caspase-6	83.46%	97.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.53%	96.00%
CHEMBL5028	O14672	ADAM10	81.09%	97.50%
CHEMBL2535	P11166	Glucose transporter	80.66%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50994062
• LOTUS: LTS0235004
• wikiData: Q27138522