2,4-Decadienamide, N-(2-hydroxy-1-(((10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)carbonyl)propyl)-9-methyl-, (SS-(3E,5R*,8R*(1R*(2E,4E),2S*),10R*))-

Details

• Internal ID: 085abd15-04f9-4180-a40b-aaf823dceda3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-9-methyldeca-2,4-dienamide
• InChI: InChI=1S/C26H42N4O6/c1-17(2)10-8-6-5-7-9-11-23(34)30-24(19(4)31)26(36)29-21-16-20(32)14-15-27-22(33)13-12-18(3)28-25(21)35/h5,7,9,11-13,17-21,24,31-32H,6,8,10,14-16H2,1-4H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/b7-5+,11-9+,13-12-/t18-,19+,20-,21-,24-/m0/s1
• InChI Key: ZQOSECHKDTUIEK-NUIZVSKESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂N₄O₆
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.31043507 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

• 130743-09-8
• (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-9-methyldeca-2,4-dienamide
• 2,4-Decadienamide, N-(2-hydroxy-1-(((10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)carbonyl)propyl)-9-methyl-, (SS-(3E,5R*,8R*(1R*(2E,4E),2S*),10R*))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7159	71.59%
Caco-2	-	0.8623	86.23%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5640	56.40%
OATP2B1 inhibitior	-	0.7162	71.62%
OATP1B1 inhibitior	+	0.8472	84.72%
OATP1B3 inhibitior	+	0.8946	89.46%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7783	77.83%
P-glycoprotein inhibitior	+	0.6099	60.99%
P-glycoprotein substrate	+	0.8361	83.61%
CYP3A4 substrate	+	0.6774	67.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8854	88.54%
CYP3A4 inhibition	-	0.7257	72.57%
CYP2C9 inhibition	-	0.9235	92.35%
CYP2C19 inhibition	-	0.9195	91.95%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.9354	93.54%
CYP2C8 inhibition	-	0.5712	57.12%
CYP inhibitory promiscuity	-	0.9767	97.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6404	64.04%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9530	95.30%
Skin irritation	-	0.7649	76.49%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7382	73.82%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5825	58.25%
skin sensitisation	-	0.8744	87.44%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5995	59.95%
Acute Oral Toxicity (c)	III	0.7100	71.00%
Estrogen receptor binding	+	0.6601	66.01%
Androgen receptor binding	+	0.5590	55.90%
Thyroid receptor binding	+	0.5239	52.39%
Glucocorticoid receptor binding	+	0.5832	58.32%
Aromatase binding	+	0.5406	54.06%
PPAR gamma	+	0.6188	61.88%
Honey bee toxicity	-	0.8414	84.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.5751	57.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.56%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.82%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.73%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.44%	94.66%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.84%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.25%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.97%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.89%	92.88%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.53%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.96%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.63%	100.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.00%	88.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	86.80%	92.98%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.34%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.72%	93.03%
CHEMBL1075317	P61964	WD repeat-containing protein 5	85.63%	96.33%
CHEMBL255	P29275	Adenosine A2b receptor	85.36%	98.59%
CHEMBL4208	P20618	Proteasome component C5	85.35%	90.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.09%	96.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.79%	95.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.77%	98.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.73%	96.90%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.52%	89.50%
CHEMBL2996	Q05655	Protein kinase C delta	83.31%	97.79%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.89%	98.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.73%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.73%	91.03%
CHEMBL299	P17252	Protein kinase C alpha	82.42%	98.03%
CHEMBL2514	O95665	Neurotensin receptor 2	82.16%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.02%	100.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.87%	92.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.90%	85.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.84%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6439303
• LOTUS: LTS0113210
• wikiData: Q105381609