[3-[(1-hydroxy-2-oxoazepan-3-yl)amino]-3-oxopropyl] 7-[formyl(hydroxy)amino]-2-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carbonyl]amino]heptanoate

Details

• Internal ID: d4670172-860d-40b4-9968-f47ea0494e84
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: [3-[(1-hydroxy-2-oxoazepan-3-yl)amino]-3-oxopropyl] 7-[formyl(hydroxy)amino]-2-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carbonyl]amino]heptanoate
• InChI: InChI=1S/C27H37N5O10/c33-17-31(39)13-6-1-2-10-20(29-24(36)21-16-42-25(30-21)18-8-3-4-11-22(18)34)27(38)41-15-12-23(35)28-19-9-5-7-14-32(40)26(19)37/h3-4,8,11,17,19-21,30,39-40H,1-2,5-7,9-10,12-16H2,(H,28,35)(H,29,36)/b25-18-
• InChI Key: NGQYHMUFXKSYFU-BWAHOGKJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₇N₅O₁₀
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.25404239 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.41
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4783	47.83%
Caco-2	-	0.8883	88.83%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6834	68.34%
OATP2B1 inhibitior	-	0.5703	57.03%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9061	90.61%
BSEP inhibitior	+	0.8255	82.55%
P-glycoprotein inhibitior	+	0.7637	76.37%
P-glycoprotein substrate	+	0.7826	78.26%
CYP3A4 substrate	+	0.7293	72.93%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.8351	83.51%
CYP2C9 inhibition	-	0.7701	77.01%
CYP2C19 inhibition	-	0.7237	72.37%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	-	0.7561	75.61%
CYP2C8 inhibition	+	0.5559	55.59%
CYP inhibitory promiscuity	-	0.8512	85.12%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5105	51.05%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.9365	93.65%
Skin irritation	-	0.7477	74.77%
Skin corrosion	-	0.9139	91.39%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5108	51.08%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.4849	48.49%
Acute Oral Toxicity (c)	III	0.5769	57.69%
Estrogen receptor binding	+	0.7921	79.21%
Androgen receptor binding	+	0.6485	64.85%
Thyroid receptor binding	-	0.5511	55.11%
Glucocorticoid receptor binding	+	0.6228	62.28%
Aromatase binding	+	0.5677	56.77%
PPAR gamma	+	0.6937	69.37%
Honey bee toxicity	-	0.7691	76.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5324	53.24%
Fish aquatic toxicity	+	0.8124	81.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.96%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.33%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.89%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.80%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.04%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.70%	93.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.98%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.61%	88.56%
CHEMBL1829	O15379	Histone deacetylase 3	90.30%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.11%	97.64%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.03%	82.69%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.65%	92.88%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.10%	95.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	88.85%	96.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.20%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.07%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.80%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.76%	95.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.71%	92.12%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.70%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.45%	91.71%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.38%	97.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.52%	97.50%
CHEMBL283	P08254	Matrix metalloproteinase 3	86.48%	97.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.88%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.15%	96.31%
CHEMBL3837	P07711	Cathepsin L	84.88%	96.61%
CHEMBL5028	O14672	ADAM10	84.76%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.34%	92.50%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	83.99%	96.11%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.98%	98.24%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.69%	91.81%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.26%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.74%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.69%	93.03%
CHEMBL2514	O95665	Neurotensin receptor 2	82.69%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.36%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.58%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.79%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.38%	96.90%
CHEMBL3891	P07384	Calpain 1	80.17%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5748534
• LOTUS: LTS0213023
• wikiData: Q105179126