(2S,4S)-N-[(2S)-1-[[(3R)-1-[[1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide

Details

• Internal ID: a154913e-a199-49f6-9d11-4ac30e9d235d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S,4S)-N-[(2S)-1-[[(3R)-1-[[1-[[1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C57H103N11O11/c1-21-36(10)22-23-44(70)68-30-37(11)29-42(68)50(75)61-39(26-32(2)3)48(73)63-45(46(71)35(8)9)51(76)65-56(15,16)53(78)62-40(27-33(4)5)47(72)60-41(28-34(6)7)49(74)64-57(17,18)54(79)66-55(13,14)52(77)58-25-24-43(69)59-38(12)31-67(19)20/h22-23,32-42,45-46,71H,21,24-31H2,1-20H3,(H,58,77)(H,59,69)(H,60,72)(H,61,75)(H,62,78)(H,63,73)(H,64,74)(H,65,76)(H,66,79)/b23-22+/t36-,37+,38+,39+,40?,41+,42+,45?,46-/m1/s1
• InChI Key: DKUCXVPLIVXVFM-HNUJDZJCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₃N₁₁O₁₁
• Molecular Weight: 1118.50 g/mol
• Exact Mass: 1117.78385314 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 12
• H-Bond Donor: 10
• Rotatable Bonds: 32

Synonyms

• AC1NUR3I
• DTXSID90420036
• NSC608984

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6731	67.31%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5632	56.32%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8388	83.88%
OATP1B3 inhibitior	+	0.9075	90.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9389	93.89%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.8506	85.06%
CYP3A4 substrate	+	0.7373	73.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8105	81.05%
CYP3A4 inhibition	-	0.8786	87.86%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.8236	82.36%
CYP2D6 inhibition	-	0.9049	90.49%
CYP1A2 inhibition	-	0.8884	88.84%
CYP2C8 inhibition	+	0.5952	59.52%
CYP inhibitory promiscuity	-	0.9825	98.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.8749	87.49%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6579	65.79%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8710	87.10%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7498	74.98%
Acute Oral Toxicity (c)	III	0.6307	63.07%
Estrogen receptor binding	+	0.7379	73.79%
Androgen receptor binding	+	0.7029	70.29%
Thyroid receptor binding	+	0.6040	60.40%
Glucocorticoid receptor binding	+	0.6934	69.34%
Aromatase binding	+	0.6716	67.16%
PPAR gamma	+	0.8037	80.37%
Honey bee toxicity	-	0.7076	70.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5076	50.76%
Fish aquatic toxicity	-	0.5671	56.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.95%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.34%	97.25%
CHEMBL4072	P07858	Cathepsin B	98.27%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.95%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.16%	93.56%
CHEMBL4801	P29466	Caspase-1	97.10%	96.85%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.13%	98.05%
CHEMBL2514	O95665	Neurotensin receptor 2	96.11%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.94%	95.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.52%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.62%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.61%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.37%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.15%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	93.97%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.83%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.57%	96.47%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.58%	85.31%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.26%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	92.08%	97.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.71%	90.08%
CHEMBL236	P41143	Delta opioid receptor	91.46%	99.35%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.27%	98.94%
CHEMBL283	P08254	Matrix metalloproteinase 3	91.25%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	91.08%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.14%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.02%	97.50%
CHEMBL4123	P30989	Neurotensin receptor 1	89.94%	96.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.93%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.64%	96.90%
CHEMBL206	P03372	Estrogen receptor alpha	89.31%	97.64%
CHEMBL4015	P41597	C-C chemokine receptor type 2	89.27%	98.57%
CHEMBL226	P30542	Adenosine A1 receptor	89.22%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.20%	96.77%
CHEMBL230	P35354	Cyclooxygenase-2	88.64%	89.63%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	88.51%	94.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.15%	97.29%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.12%	85.11%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	87.97%	95.27%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.89%	96.00%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	87.89%	93.85%
CHEMBL3776	Q14790	Caspase-8	87.79%	97.06%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.72%	97.21%
CHEMBL255	P29275	Adenosine A2b receptor	87.63%	98.59%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.53%	92.86%
CHEMBL3468	P55210	Caspase-7	87.43%	95.68%
CHEMBL299	P17252	Protein kinase C alpha	86.91%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.90%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.56%	97.79%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.06%	89.34%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.01%	95.36%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.71%	89.50%
CHEMBL220	P22303	Acetylcholinesterase	85.49%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.31%	95.89%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	84.25%	81.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.74%	92.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.68%	94.33%
CHEMBL5028	O14672	ADAM10	83.58%	97.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	83.11%	92.12%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.90%	91.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.82%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.63%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.50%	91.24%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	82.32%	98.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.00%	100.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.94%	96.67%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.93%	99.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.79%	91.03%
CHEMBL3176	O43603	Galanin receptor 2	81.67%	98.89%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.65%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.17%	97.09%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.16%	96.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.82%	95.58%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.81%	89.05%
CHEMBL202	P00374	Dihydrofolate reductase	80.63%	89.92%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.55%	96.28%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.46%	95.52%
CHEMBL228	P31645	Serotonin transporter	80.15%	95.51%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.13%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5459065
• LOTUS: LTS0050573
• wikiData: Q82231289