H-Gly-Leu-Leu-Asp-Gly-Leu-Leu-Gly-Thr-Leu-Gly-Leu-NH2

Details

• Internal ID: e2e19528-bcff-4946-b667-518d0afaf15d
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C52H93N13O15/c1-25(2)14-32(45(54)73)58-40(68)22-55-47(75)34(16-27(5)6)64-52(80)44(31(13)66)65-42(70)24-57-46(74)33(15-26(3)4)61-50(78)36(18-29(9)10)60-41(69)23-56-48(76)38(20-43(71)72)63-51(79)37(19-30(11)12)62-49(77)35(17-28(7)8)59-39(67)21-53/h25-38,44,66H,14-24,53H2,1-13H3,(H2,54,73)(H,55,75)(H,56,76)(H,57,74)(H,58,68)(H,59,67)(H,60,69)(H,61,78)(H,62,77)(H,63,79)(H,64,80)(H,65,70)(H,71,72)/t31-,32+,33+,34+,35+,36+,37+,38+,44+/m1/s1
• InChI Key: ZTAVOYBOYUQXGQ-CEWZZGHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₃N₁₃O₁₅
• Molecular Weight: 1140.40 g/mol
• Exact Mass: 1139.69140931 g/mol
• Topological Polar Surface Area (TPSA): 447.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -3.21
• H-Bond Acceptor: 15
• H-Bond Donor: 15
• Rotatable Bonds: 38

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5082	50.82%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5545	55.45%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9077	90.77%
P-glycoprotein inhibitior	+	0.7407	74.07%
P-glycoprotein substrate	+	0.7500	75.00%
CYP3A4 substrate	+	0.5649	56.49%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8071	80.71%
CYP3A4 inhibition	-	0.9434	94.34%
CYP2C9 inhibition	-	0.9268	92.68%
CYP2C19 inhibition	-	0.8788	87.88%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.9267	92.67%
CYP2C8 inhibition	-	0.8449	84.49%
CYP inhibitory promiscuity	-	0.9830	98.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6567	65.67%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.8381	83.81%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6642	66.42%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5573	55.73%
skin sensitisation	-	0.9223	92.23%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6164	61.64%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6489	64.89%
Acute Oral Toxicity (c)	III	0.6545	65.45%
Estrogen receptor binding	+	0.7602	76.02%
Androgen receptor binding	+	0.6612	66.12%
Thyroid receptor binding	+	0.5322	53.22%
Glucocorticoid receptor binding	+	0.6032	60.32%
Aromatase binding	+	0.6937	69.37%
PPAR gamma	+	0.7352	73.52%
Honey bee toxicity	-	0.8979	89.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.8503	85.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.46%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.34%	90.17%
CHEMBL236	P41143	Delta opioid receptor	96.60%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.20%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	93.95%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.73%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.55%	89.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.40%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.32%	98.94%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.23%	97.23%
CHEMBL3176	O43603	Galanin receptor 2	92.92%	98.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.68%	91.11%
CHEMBL3776	Q14790	Caspase-8	92.46%	97.06%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.23%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL2334	P42574	Caspase-3	91.37%	98.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.99%	93.56%
CHEMBL3837	P07711	Cathepsin L	90.77%	96.61%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.49%	89.50%
CHEMBL4801	P29466	Caspase-1	90.35%	96.85%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.80%	98.05%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.79%	88.42%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.53%	92.29%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.95%	96.67%
CHEMBL3308	P55212	Caspase-6	88.18%	97.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.00%	96.47%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.49%	96.28%
CHEMBL2514	O95665	Neurotensin receptor 2	86.67%	100.00%
CHEMBL2973	O75116	Rho-associated protein kinase 2	86.41%	96.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.37%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.69%	90.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.36%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.05%	90.00%
CHEMBL237	P41145	Kappa opioid receptor	83.70%	98.10%
CHEMBL4040	P28482	MAP kinase ERK2	83.15%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.99%	93.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.80%	89.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.64%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	81.04%	91.19%
CHEMBL2885	P07451	Carbonic anhydrase III	80.25%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10102764
• LOTUS: LTS0077688
• wikiData: Q105382825