Pyochelin

Details

• Internal ID: 9e4371b3-841b-420d-852f-e8740f47e803
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
• SMILES (Canonical): CN1C(CSC1C2CSC(=N2)C3=CC=CC=C3O)C(=O)O
• SMILES (Isomeric): CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O
• InChI: InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13?/m1/s1
• InChI Key: NYBZAGXTZXPYND-GDVCOKDOSA-N
• Popularity: 156 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O₃S₂
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.06023472 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -0.30

Synonyms

• (4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
• SCHEMBL18309330
• CHEBI:29669
• Q27110216

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
CHEMBL1951	P21397	Monoamine oxidase A	96.93%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.23%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.37%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.71%	94.08%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.45%	99.15%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.83%	82.69%
CHEMBL2535	P11166	Glucose transporter	80.46%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 443588
• LOTUS: LTS0108397
• wikiData: Q27110216