H-Ile-Leu-Ser-Ala-Leu-Leu-Gly-Leu-Leu-Lys-Ser-Leu-NH2

Details

• Internal ID: 34467385-42f1-4f68-a668-ee43469b5f4c
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-6-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide
• InChI: InChI=1S/C59H110N14O14/c1-16-36(14)48(61)59(87)71-44(26-35(12)13)56(84)73-45(28-74)57(85)64-37(15)50(78)68-42(24-33(8)9)55(83)69-40(22-31(4)5)51(79)63-27-47(76)65-41(23-32(6)7)53(81)70-43(25-34(10)11)54(82)66-38(19-17-18-20-60)52(80)72-46(29-75)58(86)67-39(49(62)77)21-30(2)3/h30-46,48,74-75H,16-29,60-61H2,1-15H3,(H2,62,77)(H,63,79)(H,64,85)(H,65,76)(H,66,82)(H,67,86)(H,68,78)(H,69,83)(H,70,81)(H,71,87)(H,72,80)(H,73,84)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,48-/m0/s1
• InChI Key: SHPRPXRAIOGNNQ-JCZAOAIKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₁₁₀N₁₄O₁₄
• Molecular Weight: 1239.60 g/mol
• Exact Mass: 1238.83259424 g/mol
• Topological Polar Surface Area (TPSA): 456.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): -1.78
• H-Bond Acceptor: 16
• H-Bond Donor: 16
• Rotatable Bonds: 43

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7913	79.13%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5095	50.95%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8434	84.34%
P-glycoprotein inhibitior	+	0.7413	74.13%
P-glycoprotein substrate	+	0.8589	85.89%
CYP3A4 substrate	+	0.6236	62.36%
CYP2C9 substrate	-	0.6173	61.73%
CYP2D6 substrate	-	0.8034	80.34%
CYP3A4 inhibition	-	0.8721	87.21%
CYP2C9 inhibition	-	0.9154	91.54%
CYP2C19 inhibition	-	0.8868	88.68%
CYP2D6 inhibition	-	0.9023	90.23%
CYP1A2 inhibition	-	0.8930	89.30%
CYP2C8 inhibition	-	0.7113	71.13%
CYP inhibitory promiscuity	-	0.9825	98.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6502	65.02%
Eye corrosion	-	0.9575	95.75%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.8520	85.20%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6519	65.19%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6416	64.16%
skin sensitisation	-	0.9154	91.54%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.6405	64.05%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6102	61.02%
Acute Oral Toxicity (c)	III	0.7139	71.39%
Estrogen receptor binding	+	0.7355	73.55%
Androgen receptor binding	+	0.6578	65.78%
Thyroid receptor binding	+	0.5244	52.44%
Glucocorticoid receptor binding	+	0.6230	62.30%
Aromatase binding	+	0.7164	71.64%
PPAR gamma	+	0.7444	74.44%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.6969	69.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.30%	89.63%
CHEMBL236	P41143	Delta opioid receptor	98.84%	99.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.50%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.63%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.57%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL3837	P07711	Cathepsin L	96.84%	96.61%
CHEMBL2885	P07451	Carbonic anhydrase III	96.27%	87.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.61%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.29%	93.56%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	94.95%	96.28%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.51%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	94.50%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.32%	96.95%
CHEMBL2973	O75116	Rho-associated protein kinase 2	94.13%	96.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.99%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.97%	95.71%
CHEMBL2514	O95665	Neurotensin receptor 2	93.94%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.58%	97.29%
CHEMBL3176	O43603	Galanin receptor 2	93.54%	98.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.50%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.93%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.41%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	92.22%	98.10%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	91.50%	89.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.50%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.38%	90.71%
CHEMBL3018	Q9Y5Y6	Matriptase	89.82%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.81%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.71%	90.17%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	89.59%	99.77%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.43%	96.67%
CHEMBL4581	P52732	Kinesin-like protein 1	89.21%	93.18%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	88.40%	95.20%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.28%	89.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.35%	96.90%
CHEMBL3308	P55212	Caspase-6	86.18%	97.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.71%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.07%	95.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.80%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.32%	91.19%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.24%	94.66%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.32%	86.67%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.39%	91.38%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.13%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102146288
• LOTUS: LTS0271300
• wikiData: Q105253128