H-DL-Leu-DL-Gln-Gly-DL-Ala-DL-Ser-DL-Leu-DL-Lys-OH

Details

• Internal ID: 872e73cd-8411-4733-9ec6-f27b28a265fe
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 6-amino-2-[[2-[[2-[2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)N
• SMILES (Isomeric): CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)N
• InChI: InChI=1S/C31H57N9O10/c1-16(2)12-19(33)27(45)37-20(9-10-24(34)42)28(46)35-14-25(43)36-18(5)26(44)40-23(15-41)30(48)39-22(13-17(3)4)29(47)38-21(31(49)50)8-6-7-11-32/h16-23,41H,6-15,32-33H2,1-5H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,45)(H,38,47)(H,39,48)(H,40,44)(H,49,50)
• InChI Key: CVSCJYUBLBELRX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₇N₉O₁₀
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.42283905 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -3.56
• H-Bond Acceptor: 11
• H-Bond Donor: 11
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5476	54.76%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5364	53.64%
OATP2B1 inhibitior	+	0.5678	56.78%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8151	81.51%
P-glycoprotein inhibitior	+	0.7222	72.22%
P-glycoprotein substrate	+	0.7333	73.33%
CYP3A4 substrate	+	0.6332	63.32%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.8826	88.26%
CYP2C9 inhibition	-	0.9152	91.52%
CYP2C19 inhibition	-	0.9097	90.97%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.9211	92.11%
CYP2C8 inhibition	-	0.7479	74.79%
CYP inhibitory promiscuity	-	0.9833	98.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6101	61.01%
Eye corrosion	-	0.9695	96.95%
Eye irritation	-	0.9034	90.34%
Skin irritation	-	0.8608	86.08%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5384	53.84%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6666	66.66%
skin sensitisation	-	0.9046	90.46%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.6013	60.13%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7684	76.84%
Acute Oral Toxicity (c)	III	0.6709	67.09%
Estrogen receptor binding	+	0.7786	77.86%
Androgen receptor binding	+	0.6141	61.41%
Thyroid receptor binding	+	0.5328	53.28%
Glucocorticoid receptor binding	+	0.5600	56.00%
Aromatase binding	+	0.6531	65.31%
PPAR gamma	+	0.6800	68.00%
Honey bee toxicity	-	0.8899	88.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6189	61.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.76%	83.82%
CHEMBL236	P41143	Delta opioid receptor	99.38%	99.35%
CHEMBL2581	P07339	Cathepsin D	99.14%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	98.84%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	98.18%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.91%	93.56%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.39%	98.94%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.16%	97.23%
CHEMBL237	P41145	Kappa opioid receptor	97.04%	98.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.89%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.60%	96.67%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.33%	98.05%
CHEMBL1255126	O15151	Protein Mdm4	96.13%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	94.79%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	94.32%	98.89%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.30%	99.77%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	94.22%	96.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.98%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.85%	96.47%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.65%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.38%	95.71%
CHEMBL3018	Q9Y5Y6	Matriptase	93.33%	98.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.27%	98.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.96%	97.21%
CHEMBL2885	P07451	Carbonic anhydrase III	91.74%	87.45%
CHEMBL2973	O75116	Rho-associated protein kinase 2	91.55%	96.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.81%	97.29%
CHEMBL3837	P07711	Cathepsin L	90.54%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.28%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.71%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	89.53%	92.32%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.84%	93.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.79%	96.03%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	88.77%	95.20%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.68%	82.69%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.40%	92.29%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.35%	88.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.46%	90.71%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.95%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.79%	89.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.55%	92.80%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.76%	89.50%
CHEMBL3308	P55212	Caspase-6	83.73%	97.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.71%	96.95%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	83.54%	88.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.98%	82.86%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.40%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.35%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.23%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.06%	96.90%
CHEMBL3776	Q14790	Caspase-8	81.93%	97.06%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.90%	98.24%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.55%	91.38%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	81.54%	97.43%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	80.75%	88.89%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162980335
• LOTUS: LTS0053573
• wikiData: Q104970965