Ac-DL-Pip-Aib-DL-Pip-DL-Iva-Aib-DL-Leu-bAla-Gly-Ac3c-Aib-DL-Pip-Aib-Gly-OH

Details

• Internal ID: 42457e34-0d58-47f5-a222-b2d79df4d3ab
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[2-[[1-[2-[[1-[[2-[3-[[2-[[2-[[2-[[1-[2-[(1-acetylpiperidine-2-carbonyl)amino]-2-methylpropanoyl]piperidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]acetyl]amino]cyclopropanecarbonyl]amino]-2-methylpropanoyl]piperidine-2-carbonyl]amino]-2-methylpropanoyl]amino]acetic acid
• InChI: InChI=1S/C58H95N13O15/c1-14-57(13,66-46(80)39-23-17-20-30-71(39)51(85)55(9,10)65-44(78)37-21-15-18-28-69(37)35(4)72)49(83)67-54(7,8)48(82)62-36(31-34(2)3)43(77)59-27-24-40(73)60-32-41(74)63-58(25-26-58)50(84)68-56(11,12)52(86)70-29-19-16-22-38(70)45(79)64-53(5,6)47(81)61-33-42(75)76/h34,36-39H,14-33H2,1-13H3,(H,59,77)(H,60,73)(H,61,81)(H,62,82)(H,63,74)(H,64,79)(H,65,78)(H,66,80)(H,67,83)(H,68,84)(H,75,76)
• InChI Key: ZVNLHTMZVCMKRM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₅N₁₃O₁₅
• Molecular Weight: 1214.50 g/mol
• Exact Mass: 1213.70705937 g/mol
• Topological Polar Surface Area (TPSA): 389.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.98
• H-Bond Acceptor: 14
• H-Bond Donor: 11
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6532	65.32%
Caco-2	-	0.8557	85.57%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4830	48.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8580	85.80%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9458	94.58%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	+	0.8158	81.58%
CYP3A4 substrate	+	0.7254	72.54%
CYP2C9 substrate	+	0.5649	56.49%
CYP2D6 substrate	-	0.8648	86.48%
CYP3A4 inhibition	-	0.6135	61.35%
CYP2C9 inhibition	-	0.7913	79.13%
CYP2C19 inhibition	-	0.7513	75.13%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.9079	90.79%
CYP2C8 inhibition	+	0.6500	65.00%
CYP inhibitory promiscuity	-	0.9270	92.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6444	64.44%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7607	76.07%
Skin corrosion	-	0.9241	92.41%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4016	40.16%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5977	59.77%
skin sensitisation	-	0.8658	86.58%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8942	89.42%
Acute Oral Toxicity (c)	III	0.6223	62.23%
Estrogen receptor binding	+	0.6290	62.90%
Androgen receptor binding	+	0.7587	75.87%
Thyroid receptor binding	+	0.6004	60.04%
Glucocorticoid receptor binding	+	0.6786	67.86%
Aromatase binding	+	0.7327	73.27%
PPAR gamma	+	0.7321	73.21%
Honey bee toxicity	-	0.7780	77.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8825	88.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	99.13%	98.10%
CHEMBL1914	P06276	Butyrylcholinesterase	98.76%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL236	P41143	Delta opioid receptor	98.13%	99.35%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	98.01%	98.24%
CHEMBL220	P22303	Acetylcholinesterase	97.97%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.17%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.62%	93.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	96.61%	92.12%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.64%	96.38%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.34%	96.31%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.32%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.08%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	94.90%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.85%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.16%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.88%	97.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.60%	93.10%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	93.59%	89.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	93.23%	96.67%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.81%	95.34%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.55%	98.94%
CHEMBL2514	O95665	Neurotensin receptor 2	92.29%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.81%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.57%	90.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.56%	95.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.26%	97.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.94%	90.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.84%	97.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.73%	96.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.17%	95.17%
CHEMBL268	P43235	Cathepsin K	89.89%	96.85%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.79%	97.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.75%	96.95%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.71%	96.67%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.65%	96.28%
CHEMBL1075317	P61964	WD repeat-containing protein 5	89.39%	96.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.25%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.91%	99.23%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	87.52%	82.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.22%	93.04%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.19%	97.64%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	87.15%	95.27%
CHEMBL5028	O14672	ADAM10	87.10%	97.50%
CHEMBL5646	Q6L5J4	FML2_HUMAN	87.05%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.69%	90.93%
CHEMBL5255	O00206	Toll-like receptor 4	86.54%	92.50%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	86.48%	88.81%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	86.26%	97.43%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.87%	96.25%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.82%	95.36%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.80%	93.33%
CHEMBL2474	P53582	Methionine aminopeptidase 1	85.45%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.29%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.94%	94.33%
CHEMBL3691	Q13822	Autotaxin	84.60%	96.39%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.24%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.20%	93.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	84.01%	97.29%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	83.84%	94.05%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.76%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.67%	90.71%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.57%	97.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.52%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.73%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.91%	96.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	81.68%	99.77%
CHEMBL259	P32245	Melanocortin receptor 4	81.29%	95.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.04%	98.75%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.87%	98.00%
CHEMBL3176	O43603	Galanin receptor 2	80.84%	98.89%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	80.83%	92.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.73%	92.86%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.62%	90.24%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.55%	81.29%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.45%	95.52%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.16%	92.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065946
• LOTUS: LTS0235248
• wikiData: Q104202840