2-[[2-[3-methoxybut-2-enoyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N,4-dimethyl-N-[3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide

Details

• Internal ID: 4f035e65-7832-4c3e-b018-cc7330065c5c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: 2-[[2-[3-methoxybut-2-enoyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N,4-dimethyl-N-[3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide
• InChI: InChI=1S/C37H55N5O6S/c1-11-25(4)33(37(46)42-19-12-13-29(42)34-38-18-20-49-34)41(8)36(45)30(21-24(2)3)40(7)35(44)31(39(6)32(43)22-26(5)47-9)23-27-14-16-28(48-10)17-15-27/h14-18,20,22,24-25,29-31,33H,11-13,19,21,23H2,1-10H3
• InChI Key: HTBQLUDZPAANPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₅N₅O₆S
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.38730566 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 5.40

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
CHEMBL2581	P07339	Cathepsin D	99.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL240	Q12809	HERG	97.67%	89.76%
CHEMBL4208	P20618	Proteasome component C5	93.44%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.23%	90.24%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.13%	90.24%
CHEMBL340	P08684	Cytochrome P450 3A4	91.51%	91.19%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	91.36%	95.39%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.77%	99.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.69%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.72%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.25%	98.33%
CHEMBL3691	Q13822	Autotaxin	88.70%	96.39%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.34%	95.89%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	88.14%	95.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.71%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.09%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.87%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.58%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.03%	97.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.80%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.27%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.26%	94.33%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	85.03%	92.86%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	84.74%	87.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.50%	91.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.69%	97.53%
CHEMBL255	P29275	Adenosine A2b receptor	83.53%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.52%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.55%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.37%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.37%	85.14%
CHEMBL3837	P07711	Cathepsin L	81.28%	96.61%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.19%	96.90%
CHEMBL2535	P11166	Glucose transporter	80.77%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.11%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73808096
• LOTUS: LTS0072937
• wikiData: Q104168371