N-[1,3-dihydroxy-5-[[1-[[1-hydroxy-5-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]dec-3-enamide

Details

• Internal ID: 54f8b078-15c6-470a-a8a1-80456afc01ac
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: N-[1,3-dihydroxy-5-[[1-[[1-hydroxy-5-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]dec-3-enamide
• SMILES (Canonical): CCCCCCC=CCC(=O)NC(CO)C(CC(=O)NC(C(C)C)C(=O)NC(CO)C=CC(=O)NCC(=O)C1=CNC2=CC=CC=C21)O
• SMILES (Isomeric): CCCCCCC=CCC(=O)NC(CO)C(CC(=O)NC(C(C)C)C(=O)NC(CO)C=CC(=O)NCC(=O)C1=CNC2=CC=CC=C21)O
• InChI: InChI=1S/C35H51N5O8/c1-4-5-6-7-8-9-10-15-32(46)39-28(22-42)29(43)18-33(47)40-34(23(2)3)35(48)38-24(21-41)16-17-31(45)37-20-30(44)26-19-36-27-14-12-11-13-25(26)27/h9-14,16-17,19,23-24,28-29,34,36,41-43H,4-8,15,18,20-22H2,1-3H3,(H,37,45)(H,38,48)(H,39,46)(H,40,47)
• InChI Key: MAWWHIDXIGOQDF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₁N₅O₈
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.37376360 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 2.30

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	99.90%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.22%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	95.64%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.98%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	94.55%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.19%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.49%	97.29%
CHEMBL1781	P11387	DNA topoisomerase I	92.00%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.38%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.06%	92.08%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.60%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.06%	89.00%
CHEMBL2535	P11166	Glucose transporter	89.92%	98.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.76%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.59%	100.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.55%	96.67%
CHEMBL3776	Q14790	Caspase-8	89.25%	97.06%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.62%	89.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.31%	91.81%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.82%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.81%	99.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.68%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	85.25%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.98%	85.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.95%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.32%	96.90%
CHEMBL3891	P07384	Calpain 1	83.92%	93.04%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.74%	83.10%
CHEMBL3524	P56524	Histone deacetylase 4	82.60%	92.97%
CHEMBL221	P23219	Cyclooxygenase-1	81.83%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.68%	98.33%
CHEMBL5028	O14672	ADAM10	81.34%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.64%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.62%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	80.53%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163074170
• LOTUS: LTS0064060
• wikiData: Q104171522