5'-Isovaleryloxymethyl-5-(4-isovaleryloxy-but-1-ynyl)-2,2'-bithiophene

Details

• Internal ID: d3008be7-30f7-49ed-b4a1-69545d9235e2
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 4-[5-[5-(3-methylbutanoyloxymethyl)thiophen-2-yl]thiophen-2-yl]but-3-ynyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCCC#CC1=CC=C(S1)C2=CC=C(S2)COC(=O)CC(C)C
• SMILES (Isomeric): CC(C)CC(=O)OCCC#CC1=CC=C(S1)C2=CC=C(S2)COC(=O)CC(C)C
• InChI: InChI=1S/C23H28O4S2/c1-16(2)13-22(24)26-12-6-5-7-18-8-10-20(28-18)21-11-9-19(29-21)15-27-23(25)14-17(3)4/h8-11,16-17H,6,12-15H2,1-4H3
• InChI Key: KWTCTHJCQNSERL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₄S₂
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.14290172 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 5.80

Synonyms

• BDBM50035706
• 5'-isovaleryloxymethyl-5-(4-isovaleryloxy-but-1-ynyl)-2,2'-bithiophene

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL284	P27487	Dipeptidyl peptidase IV	750 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.61%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.53%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.59%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	85.11%	95.93%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.96%	92.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.13%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.61%	94.62%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 13939278
• LOTUS: LTS0164335
• wikiData: Q105147097