3-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-1-[(2R)-2-methyl-3-oxotetradecanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

Details

• Internal ID: d3ce6ec2-34ea-4de0-9f0f-70063902632d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-1-[(2R)-2-methyl-3-oxotetradecanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
• InChI: InChI=1S/C39H68N6O9/c1-11-12-13-14-15-16-17-18-19-22-28(46)26(2)31(50)45-25-20-21-27(45)30(49)41-37(5,6)33(52)43-39(9,10)35(54)44-38(7,8)34(53)42-36(3,4)32(51)40-24-23-29(47)48/h26-27H,11-25H2,1-10H3,(H,40,51)(H,41,49)(H,42,53)(H,43,52)(H,44,54)(H,47,48)/t26-,27+/m1/s1
• InChI Key: PMRLBLJJGVOETQ-SXOMAYOGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₈N₆O₉
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.50477777 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4943	49.43%
Caco-2	-	0.8468	84.68%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4942	49.42%
OATP2B1 inhibitior	+	0.5660	56.60%
OATP1B1 inhibitior	+	0.8954	89.54%
OATP1B3 inhibitior	+	0.9155	91.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8496	84.96%
P-glycoprotein inhibitior	+	0.7467	74.67%
P-glycoprotein substrate	+	0.6952	69.52%
CYP3A4 substrate	+	0.6030	60.30%
CYP2C9 substrate	+	0.5808	58.08%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.8780	87.80%
CYP2C9 inhibition	-	0.8809	88.09%
CYP2C19 inhibition	-	0.7875	78.75%
CYP2D6 inhibition	-	0.9136	91.36%
CYP1A2 inhibition	-	0.9031	90.31%
CYP2C8 inhibition	-	0.7281	72.81%
CYP inhibitory promiscuity	-	0.9247	92.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6245	62.45%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9013	90.13%
Skin irritation	-	0.7919	79.19%
Skin corrosion	-	0.9111	91.11%
Ames mutagenesis	-	0.8437	84.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5424	54.24%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5441	54.41%
skin sensitisation	-	0.8795	87.95%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9168	91.68%
Acute Oral Toxicity (c)	III	0.6499	64.99%
Estrogen receptor binding	+	0.7610	76.10%
Androgen receptor binding	+	0.6881	68.81%
Thyroid receptor binding	+	0.5526	55.26%
Glucocorticoid receptor binding	+	0.6239	62.39%
Aromatase binding	+	0.6411	64.11%
PPAR gamma	+	0.6600	66.00%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7015	70.15%
Fish aquatic toxicity	+	0.7114	71.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.19%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	96.42%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.95%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.69%	95.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.49%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.34%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.28%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.71%	92.12%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.39%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.37%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.10%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	93.04%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.53%	92.86%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	92.02%	87.16%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.94%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.83%	91.19%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.28%	97.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.78%	98.24%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.74%	94.66%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	90.63%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.74%	90.17%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.27%	94.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.22%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	88.87%	92.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.75%	90.24%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	88.38%	95.34%
CHEMBL1914	P06276	Butyrylcholinesterase	88.16%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.15%	99.23%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.16%	97.47%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.12%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.53%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.22%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.16%	98.75%
CHEMBL220	P22303	Acetylcholinesterase	84.88%	94.45%
CHEMBL3468	P55210	Caspase-7	84.73%	95.68%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	84.36%	98.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.10%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.09%	91.03%
CHEMBL5646	Q6L5J4	FML2_HUMAN	83.86%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	83.80%	96.67%
CHEMBL333	P08253	Matrix metalloproteinase-2	83.66%	96.31%
CHEMBL1873	P00750	Tissue-type plasminogen activator	83.60%	93.33%
CHEMBL1781	P11387	DNA topoisomerase I	82.95%	97.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	82.86%	98.57%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.85%	82.38%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.43%	92.26%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.19%	95.27%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.01%	97.64%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.69%	94.01%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.58%	99.00%
CHEMBL2474	P53582	Methionine aminopeptidase 1	81.20%	97.09%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.98%	95.52%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.77%	90.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.74%	91.81%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.52%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.27%	96.90%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.19%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162975618
• LOTUS: LTS0034945
• wikiData: Q105211691