[(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-5-yl)ethyl]-trimethylazanium

Details

• Internal ID: 519c3071-3283-40ee-8ed5-571bbf23f737
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives
• IUPAC Name: [(1S)-1-carboxy-2-(2-sulfanyl-1H-imidazol-5-yl)ethyl]-trimethylazanium
• SMILES (Canonical): C[N+](C)(C)C(CC1=CN=C(N1)S)C(=O)O
• SMILES (Isomeric): C[N+](C)(C)[C@@H](CC1=CN=C(N1)S)C(=O)O
• InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
• InChI Key: SSISHJJTAXXQAX-ZETCQYMHSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆N₃O₂S+
• Molecular Weight: 230.31 g/mol
• Exact Mass: 230.09632294 g/mol
• Topological Polar Surface Area (TPSA): 67.00 Ų
• XlogP: 0.50

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.31%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.86%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.66%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.14%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.23%	95.56%
CHEMBL2535	P11166	Glucose transporter	80.04%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 165404
• LOTUS: LTS0190369
• wikiData: Q74411790