Leucinostatin Y

Details

• Internal ID: 7e5448b7-5c12-429f-883c-c0085dfd29dc
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[3-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-6-hydroxy-4-methyl-2-[[(2S,4S)-4-methyl-1-(4-methylhex-2-enoyl)pyrrolidine-2-carbonyl]amino]-8-oxodecanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]propanoic acid
• InChI: InChI=1S/C60H104N10O15/c1-19-35(9)21-22-46(74)70-31-37(11)29-44(70)52(79)64-43(28-36(10)27-40(72)30-39(71)20-2)50(77)66-47(48(75)34(7)8)53(80)68-59(15,16)56(84)65-41(25-32(3)4)49(76)63-42(26-33(5)6)51(78)67-60(17,18)57(85)69-58(13,14)55(83)61-24-23-45(73)62-38(12)54(81)82/h21-22,32-38,40-44,47-48,72,75H,19-20,23-31H2,1-18H3,(H,61,83)(H,62,73)(H,63,76)(H,64,79)(H,65,84)(H,66,77)(H,67,78)(H,68,80)(H,69,85)(H,81,82)/t35?,36?,37-,38?,40?,41-,42-,43-,44-,47-,48?/m0/s1
• InChI Key: RNNIWZPLXMQCIS-COWGUVQBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₀₄N₁₀O₁₅
• Molecular Weight: 1205.50 g/mol
• Exact Mass: 1204.76826265 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 14
• H-Bond Donor: 12
• Rotatable Bonds: 36

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6587	65.87%
Caco-2	-	0.8617	86.17%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5463	54.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8279	82.79%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9562	95.62%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8573	85.73%
CYP3A4 substrate	+	0.7382	73.82%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.8488	84.88%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	-	0.7868	78.68%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	-	0.8833	88.33%
CYP2C8 inhibition	+	0.7085	70.85%
CYP inhibitory promiscuity	-	0.9128	91.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6060	60.60%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7746	77.46%
Skin corrosion	-	0.8988	89.88%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6778	67.78%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.8680	86.80%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7116	71.16%
Acute Oral Toxicity (c)	III	0.6367	63.67%
Estrogen receptor binding	+	0.6437	64.37%
Androgen receptor binding	+	0.7191	71.91%
Thyroid receptor binding	+	0.6350	63.50%
Glucocorticoid receptor binding	+	0.7294	72.94%
Aromatase binding	+	0.7279	72.79%
PPAR gamma	+	0.7946	79.46%
Honey bee toxicity	-	0.6838	68.38%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5776	57.76%
Fish aquatic toxicity	+	0.8651	86.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.63%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	98.54%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	98.31%	89.63%
CHEMBL4801	P29466	Caspase-1	98.10%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.10%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.61%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.07%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	96.38%	98.10%
CHEMBL236	P41143	Delta opioid receptor	96.12%	99.35%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.76%	98.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.48%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	95.31%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.15%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.72%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.17%	96.47%
CHEMBL4072	P07858	Cathepsin B	93.63%	93.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.23%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.46%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	92.31%	95.52%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.24%	98.05%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.61%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.32%	97.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.25%	97.29%
CHEMBL206	P03372	Estrogen receptor alpha	91.24%	97.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.21%	89.50%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.17%	87.16%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.15%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.54%	96.00%
CHEMBL3776	Q14790	Caspase-8	90.44%	97.06%
CHEMBL299	P17252	Protein kinase C alpha	90.11%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.99%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.77%	95.71%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	88.57%	94.05%
CHEMBL4123	P30989	Neurotensin receptor 1	88.18%	96.67%
CHEMBL340	P08684	Cytochrome P450 3A4	88.17%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.11%	96.95%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	88.06%	85.40%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.94%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.79%	99.23%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	87.54%	92.80%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.89%	96.90%
CHEMBL3176	O43603	Galanin receptor 2	86.70%	98.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.21%	93.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.91%	92.86%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.86%	95.27%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.84%	95.36%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	85.46%	93.85%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	84.70%	98.33%
CHEMBL2474	P53582	Methionine aminopeptidase 1	84.35%	97.09%
CHEMBL5028	O14672	ADAM10	84.27%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.16%	89.05%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.01%	96.67%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.82%	97.50%
CHEMBL3468	P55210	Caspase-7	83.67%	95.68%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.48%	99.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.16%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.81%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.63%	94.66%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.29%	89.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	82.17%	97.29%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.31%	85.31%
CHEMBL2996	Q05655	Protein kinase C delta	81.29%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.16%	96.77%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.89%	98.57%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.48%	95.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	80.44%	92.26%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.34%	96.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.32%	97.23%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.29%	96.28%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	80.05%	81.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720910
• LOTUS: LTS0149622
• wikiData: Q105241594