H-Gly-Leu-Gly-Asp-Ile-Leu-Gly-Leu-Leu-Gly-Leu-NH2

Details

• Internal ID: 606959b5-ba98-4b0b-aa31-2ad87777e3ad
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C48H86N12O13/c1-13-29(12)41(60-47(72)35(19-40(65)66)57-39(64)23-51-43(68)31(15-25(4)5)55-36(61)20-49)48(73)59-33(17-27(8)9)45(70)53-22-38(63)56-34(18-28(10)11)46(71)58-32(16-26(6)7)44(69)52-21-37(62)54-30(42(50)67)14-24(2)3/h24-35,41H,13-23,49H2,1-12H3,(H2,50,67)(H,51,68)(H,52,69)(H,53,70)(H,54,62)(H,55,61)(H,56,63)(H,57,64)(H,58,71)(H,59,73)(H,60,72)(H,65,66)/t29-,30-,31-,32-,33-,34-,35-,41-/m0/s1
• InChI Key: XIULFMYASVFISV-MBEXWJHVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₆N₁₂O₁₃
• Molecular Weight: 1039.30 g/mol
• Exact Mass: 1038.64373084 g/mol
• Topological Polar Surface Area (TPSA): 397.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -2.08
• H-Bond Acceptor: 13
• H-Bond Donor: 13
• Rotatable Bonds: 35

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6130	61.30%
Caco-2	-	0.8593	85.93%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4823	48.23%
OATP2B1 inhibitior	-	0.7216	72.16%
OATP1B1 inhibitior	+	0.9001	90.01%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9510	95.10%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.7479	74.79%
CYP3A4 substrate	+	0.5673	56.73%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8222	82.22%
CYP3A4 inhibition	-	0.9387	93.87%
CYP2C9 inhibition	-	0.9193	91.93%
CYP2C19 inhibition	-	0.8730	87.30%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9324	93.24%
CYP2C8 inhibition	-	0.7712	77.12%
CYP inhibitory promiscuity	-	0.9856	98.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6747	67.47%
Eye corrosion	-	0.9655	96.55%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.8466	84.66%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4110	41.10%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.7198	71.98%
skin sensitisation	-	0.9129	91.29%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7393	73.93%
Acute Oral Toxicity (c)	III	0.6502	65.02%
Estrogen receptor binding	+	0.7765	77.65%
Androgen receptor binding	+	0.6529	65.29%
Thyroid receptor binding	-	0.4932	49.32%
Glucocorticoid receptor binding	+	0.5454	54.54%
Aromatase binding	+	0.6826	68.26%
PPAR gamma	+	0.7342	73.42%
Honey bee toxicity	-	0.9159	91.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6574	65.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL4801	P29466	Caspase-1	97.13%	96.85%
CHEMBL3837	P07711	Cathepsin L	96.97%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.81%	96.95%
CHEMBL236	P41143	Delta opioid receptor	96.78%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.05%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	95.89%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.37%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.27%	100.00%
CHEMBL2334	P42574	Caspase-3	94.24%	98.25%
CHEMBL3776	Q14790	Caspase-8	93.70%	97.06%
CHEMBL230	P35354	Cyclooxygenase-2	93.59%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.47%	93.56%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.60%	98.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.07%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	92.02%	100.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	91.27%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.96%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.29%	89.50%
CHEMBL1255126	O15151	Protein Mdm4	89.88%	90.20%
CHEMBL3308	P55212	Caspase-6	88.69%	97.56%
CHEMBL3176	O43603	Galanin receptor 2	88.24%	98.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.87%	96.47%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.83%	88.42%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.68%	98.05%
CHEMBL2973	O75116	Rho-associated protein kinase 2	87.58%	96.73%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.30%	96.28%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.06%	90.71%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	87.00%	92.26%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.92%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.80%	91.11%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.79%	89.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.56%	91.19%
CHEMBL3784	Q09472	Histone acetyltransferase p300	83.65%	93.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.63%	94.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.62%	92.29%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.51%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.07%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.78%	93.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.42%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102532773
• LOTUS: LTS0216385
• wikiData: Q105328751