H-Gly-DL-Leu-DL-Leu-DL-Ser-Gly-DL-Leu-Gly-DL-Leu-OH

Details

• Internal ID: b51848f8-af16-4996-ade0-3449e0d8ef8a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• InChI: InChI=1S/C33H60N8O10/c1-17(2)9-21(29(46)35-15-28(45)39-24(33(50)51)12-20(7)8)38-27(44)14-36-30(47)25(16-42)41-32(49)23(11-19(5)6)40-31(48)22(10-18(3)4)37-26(43)13-34/h17-25,42H,9-16,34H2,1-8H3,(H,35,46)(H,36,47)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,41,49)(H,50,51)
• InChI Key: KHMNVYOEACLRAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₀N₈O₁₀
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.44324014 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -2.14
• H-Bond Acceptor: 10
• H-Bond Donor: 10
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5863	58.63%
Caco-2	-	0.8609	86.09%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4633	46.33%
OATP2B1 inhibitior	+	0.7093	70.93%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7255	72.55%
P-glycoprotein inhibitior	+	0.7263	72.63%
P-glycoprotein substrate	-	0.5114	51.14%
CYP3A4 substrate	-	0.5145	51.45%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8285	82.85%
CYP3A4 inhibition	-	0.9189	91.89%
CYP2C9 inhibition	-	0.9256	92.56%
CYP2C19 inhibition	-	0.8901	89.01%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.9336	93.36%
CYP2C8 inhibition	-	0.9097	90.97%
CYP inhibitory promiscuity	-	0.9869	98.69%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6505	65.05%
Eye corrosion	-	0.9657	96.57%
Eye irritation	-	0.9010	90.10%
Skin irritation	-	0.8400	84.00%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5238	52.38%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5593	55.93%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8100	81.00%
Acute Oral Toxicity (c)	III	0.6416	64.16%
Estrogen receptor binding	+	0.7542	75.42%
Androgen receptor binding	+	0.6374	63.74%
Thyroid receptor binding	+	0.5523	55.23%
Glucocorticoid receptor binding	+	0.5852	58.52%
Aromatase binding	+	0.6686	66.86%
PPAR gamma	+	0.6550	65.50%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.7759	77.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.57%	98.95%
CHEMBL3837	P07711	Cathepsin L	96.92%	96.61%
CHEMBL236	P41143	Delta opioid receptor	95.54%	99.35%
CHEMBL221	P23219	Cyclooxygenase-1	95.41%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	95.17%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.22%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	93.87%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.76%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.11%	96.95%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	92.74%	92.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.28%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.28%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.23%	92.29%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.28%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	90.02%	90.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.79%	96.47%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	89.60%	96.67%
CHEMBL237	P41145	Kappa opioid receptor	89.24%	98.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.19%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.85%	96.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.38%	96.28%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.31%	89.33%
CHEMBL2885	P07451	Carbonic anhydrase III	86.84%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.82%	91.11%
CHEMBL3176	O43603	Galanin receptor 2	86.81%	98.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.58%	89.50%
CHEMBL2973	O75116	Rho-associated protein kinase 2	84.75%	96.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.68%	90.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.40%	98.05%
CHEMBL2514	O95665	Neurotensin receptor 2	84.30%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.76%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	83.72%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.87%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.27%	95.50%
CHEMBL3308	P55212	Caspase-6	81.18%	97.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.80%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.52%	95.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.15%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163074764
• LOTUS: LTS0248201
• wikiData: Q105141228