H-Ala-Gly-Leu-Leu-Asp-Ile-Leu-Gly-Leu-OH

Details

• Internal ID: d5437387-6b67-4d17-a8ac-142c9554ea8e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• InChI: InChI=1S/C41H73N9O12/c1-12-24(10)34(40(60)49-26(13-20(2)3)36(56)44-19-32(52)46-30(41(61)62)16-23(8)9)50-39(59)29(17-33(53)54)48-38(58)28(15-22(6)7)47-37(57)27(14-21(4)5)45-31(51)18-43-35(55)25(11)42/h20-30,34H,12-19,42H2,1-11H3,(H,43,55)(H,44,56)(H,45,51)(H,46,52)(H,47,57)(H,48,58)(H,49,60)(H,50,59)(H,53,54)(H,61,62)/t24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
• InChI Key: WJNHUXKXUNXSEJ-QKWDQXPQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₃N₉O₁₂
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.53786880 g/mol
• Topological Polar Surface Area (TPSA): 333.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.74
• H-Bond Acceptor: 11
• H-Bond Donor: 11
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5706	57.06%
Caco-2	-	0.8612	86.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5069	50.69%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.9313	93.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8721	87.21%
P-glycoprotein inhibitior	+	0.7341	73.41%
P-glycoprotein substrate	+	0.5376	53.76%
CYP3A4 substrate	+	0.5429	54.29%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	-	0.8228	82.28%
CYP3A4 inhibition	-	0.9261	92.61%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.8741	87.41%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	-	0.9262	92.62%
CYP2C8 inhibition	-	0.7825	78.25%
CYP inhibitory promiscuity	-	0.9833	98.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6460	64.60%
Eye corrosion	-	0.9634	96.34%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.8490	84.90%
Skin corrosion	-	0.9612	96.12%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4254	42.54%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.7502	75.02%
skin sensitisation	-	0.9059	90.59%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7098	70.98%
Acute Oral Toxicity (c)	III	0.6535	65.35%
Estrogen receptor binding	+	0.7855	78.55%
Androgen receptor binding	+	0.6721	67.21%
Thyroid receptor binding	+	0.5270	52.70%
Glucocorticoid receptor binding	+	0.5412	54.12%
Aromatase binding	+	0.6559	65.59%
PPAR gamma	+	0.6789	67.89%
Honey bee toxicity	-	0.9283	92.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6210	62.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL236	P41143	Delta opioid receptor	98.89%	99.35%
CHEMBL4040	P28482	MAP kinase ERK2	98.06%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	97.98%	90.17%
CHEMBL4801	P29466	Caspase-1	97.75%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.62%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.30%	96.09%
CHEMBL3837	P07711	Cathepsin L	95.19%	96.61%
CHEMBL3776	Q14790	Caspase-8	94.95%	97.06%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.74%	97.21%
CHEMBL2334	P42574	Caspase-3	94.39%	98.25%
CHEMBL230	P35354	Cyclooxygenase-2	94.14%	89.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.58%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.74%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.45%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	92.17%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	91.19%	90.20%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.05%	97.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.58%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.77%	89.50%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	88.34%	98.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.31%	92.26%
CHEMBL3308	P55212	Caspase-6	88.18%	97.56%
CHEMBL3468	P55210	Caspase-7	87.79%	95.68%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.93%	96.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.38%	96.47%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.20%	89.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.24%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.13%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.78%	91.19%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.34%	98.05%
CHEMBL3176	O43603	Galanin receptor 2	82.53%	98.89%
CHEMBL3784	Q09472	Histone acetyltransferase p300	81.58%	93.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.86%	92.80%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.81%	92.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.44%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10509910
• LOTUS: LTS0124076
• wikiData: Q105306945