BE-32030D

Details

• Internal ID: 50ade41f-5f25-4bac-9e63-4943c3386c65
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate
• InChI: InChI=1S/C39H61N5O11/c1-4-5-6-7-8-9-10-11-12-22-33(47)43(52)23-15-14-20-30(37(50)55-27(2)25-32(46)40-29-19-13-16-24-44(53)36(29)49)41-38(51)39(3)26-54-35(42-39)28-18-17-21-31(45)34(28)48/h17-18,21,27,29-30,45,48,52-53H,4-16,19-20,22-26H2,1-3H3,(H,40,46)(H,41,51)
• InChI Key: QMWAVGNACRRMHZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₁N₅O₁₁
• Molecular Weight: 775.90 g/mol
• Exact Mass: 775.43675778 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7046	70.46%
Caco-2	-	0.8577	85.77%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4716	47.16%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8305	83.05%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8061	80.61%
BSEP inhibitior	+	0.8571	85.71%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8251	82.51%
CYP3A4 substrate	+	0.7531	75.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	+	0.6392	63.92%
CYP2C9 inhibition	-	0.7607	76.07%
CYP2C19 inhibition	-	0.7420	74.20%
CYP2D6 inhibition	-	0.8401	84.01%
CYP1A2 inhibition	-	0.8175	81.75%
CYP2C8 inhibition	+	0.7174	71.74%
CYP inhibitory promiscuity	-	0.7782	77.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5764	57.64%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.7623	76.23%
Skin corrosion	-	0.9200	92.00%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6572	65.72%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.8269	82.69%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8832	88.32%
Acute Oral Toxicity (c)	III	0.5898	58.98%
Estrogen receptor binding	+	0.8177	81.77%
Androgen receptor binding	+	0.7552	75.52%
Thyroid receptor binding	+	0.5325	53.25%
Glucocorticoid receptor binding	+	0.6689	66.89%
Aromatase binding	+	0.6202	62.02%
PPAR gamma	+	0.6881	68.81%
Honey bee toxicity	-	0.7398	73.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6378	63.78%
Fish aquatic toxicity	+	0.9727	97.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.61%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	97.75%	89.63%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.30%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.09%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.90%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.62%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.22%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.42%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.99%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.98%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.42%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.71%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.55%	90.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.45%	98.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.80%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.14%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.08%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	89.55%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	88.27%	96.25%
CHEMBL2535	P11166	Glucose transporter	87.46%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.27%	96.47%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.02%	92.12%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.32%	96.77%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.24%	89.33%
CHEMBL5255	O00206	Toll-like receptor 4	86.00%	92.50%
CHEMBL5028	O14672	ADAM10	85.53%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.45%	96.90%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.29%	97.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.14%	91.81%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.82%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.26%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.46%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.35%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.49%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.49%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.48%	98.05%
CHEMBL2514	O95665	Neurotensin receptor 2	81.16%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135469231
• LOTUS: LTS0160549
• wikiData: Q77500654