H-Gly-DL-Leu-DL-Leu-DL-Ser-DL-Ser-DL-Leu-DL-Ser-DL-Ser-DL-Val-DL-Ala-OH

Details

• Internal ID: baf90b46-9ca4-4ba5-b4f9-c0de34317b62
• 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-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)O)NC(=O)CN
• SMILES (Isomeric): CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)O)NC(=O)CN
• InChI: InChI=1S/C40H72N10O15/c1-18(2)10-23(43-30(55)13-41)32(56)44-24(11-19(3)4)33(57)46-27(15-52)36(60)48-26(14-51)35(59)45-25(12-20(5)6)34(58)47-28(16-53)37(61)49-29(17-54)38(62)50-31(21(7)8)39(63)42-22(9)40(64)65/h18-29,31,51-54H,10-17,41H2,1-9H3,(H,42,63)(H,43,55)(H,44,56)(H,45,59)(H,46,57)(H,47,58)(H,48,60)(H,49,61)(H,50,62)(H,64,65)
• InChI Key: IBKRAESGYLDDNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₂N₁₀O₁₅
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.51786163 g/mol
• Topological Polar Surface Area (TPSA): 406.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -5.82
• H-Bond Acceptor: 15
• H-Bond Donor: 15
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7393	73.93%
Caco-2	-	0.8594	85.94%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4694	46.94%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8315	83.15%
P-glycoprotein inhibitior	+	0.7331	73.31%
P-glycoprotein substrate	+	0.6675	66.75%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8285	82.85%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	-	0.9316	93.16%
CYP2C19 inhibition	-	0.8973	89.73%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.9318	93.18%
CYP2C8 inhibition	-	0.9011	90.11%
CYP inhibitory promiscuity	-	0.9918	99.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6328	63.28%
Eye corrosion	-	0.9586	95.86%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9669	96.69%
Ames mutagenesis	-	0.6664	66.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3837	38.37%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5666	56.66%
skin sensitisation	-	0.9184	91.84%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6400	64.00%
Acute Oral Toxicity (c)	III	0.6425	64.25%
Estrogen receptor binding	+	0.7753	77.53%
Androgen receptor binding	+	0.5413	54.13%
Thyroid receptor binding	+	0.5528	55.28%
Glucocorticoid receptor binding	+	0.5663	56.63%
Aromatase binding	+	0.6546	65.46%
PPAR gamma	+	0.6887	68.87%
Honey bee toxicity	-	0.9263	92.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.8178	81.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.23%	96.61%
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.37%	92.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.34%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.29%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.64%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.31%	99.17%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	92.43%	92.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.01%	96.47%
CHEMBL3308	P55212	Caspase-6	91.00%	97.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.33%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.26%	90.17%
CHEMBL4072	P07858	Cathepsin B	89.17%	93.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.96%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	88.93%	89.63%
CHEMBL237	P41145	Kappa opioid receptor	88.48%	98.10%
CHEMBL3776	Q14790	Caspase-8	88.13%	97.06%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.57%	89.50%
CHEMBL236	P41143	Delta opioid receptor	86.85%	99.35%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.45%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	86.08%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.85%	90.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.78%	98.05%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.85%	93.10%
CHEMBL3176	O43603	Galanin receptor 2	84.44%	98.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.14%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.84%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	83.72%	95.93%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.85%	93.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.38%	91.11%
CHEMBL4801	P29466	Caspase-1	82.22%	96.85%
CHEMBL2885	P07451	Carbonic anhydrase III	82.18%	87.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.15%	93.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.00%	94.80%
CHEMBL1255126	O15151	Protein Mdm4	81.48%	90.20%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	81.31%	88.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162986307
• LOTUS: LTS0191855
• wikiData: Q105036559