2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-3-oxo-3-[(11,19,27,35-tetraamino-3-hydroxyhexatriacontyl)amino]propyl]pyrrolidine-1-carbonyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Details

• Internal ID: 6bd58837-e6fc-43f4-b9cc-390ea30c0a27
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-3-oxo-3-[(11,19,27,35-tetraamino-3-hydroxyhexatriacontyl)amino]propyl]pyrrolidine-1-carbonyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES (Canonical): CC1C(NC(=O)C(NC(=O)C(CC(=O)N1)NC(=O)C(CC2=CN=CN2)NC(=O)CC(C(=O)O)N)CC(=O)N)C(=O)N3CCCC3C(CC(=O)NCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(C)N)N)N)N)O)O
• SMILES (Isomeric): CC1C(NC(=O)C(NC(=O)C(CC(=O)N1)NC(=O)C(CC2=CN=CN2)NC(=O)CC(C(=O)O)N)CC(=O)N)C(=O)N3CCCC3C(CC(=O)NCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(C)N)N)N)N)O)O
• InChI: InChI=1S/C65H119N15O12/c1-43(66)24-15-7-3-8-16-25-45(67)26-17-9-4-10-18-27-46(68)28-19-11-5-12-20-29-47(69)30-21-13-6-14-22-31-49(81)33-34-73-57(84)40-55(82)54-32-23-35-80(54)64(90)60-44(2)75-59(86)39-53(62(88)77-52(38-56(71)83)63(89)79-60)78-61(87)51(36-48-41-72-42-74-48)76-58(85)37-50(70)65(91)92/h41-47,49-55,60,81-82H,3-40,66-70H2,1-2H3,(H2,71,83)(H,72,74)(H,73,84)(H,75,86)(H,76,85)(H,77,88)(H,78,87)(H,79,89)(H,91,92)
• InChI Key: OEHVIVCEBYGFLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₁₉N₁₅O₁₂
• Molecular Weight: 1302.70 g/mol
• Exact Mass: 1301.91626429 g/mol
• Topological Polar Surface Area (TPSA): 475.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 49

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5946	59.46%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4533	45.33%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8119	81.19%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8977	89.77%
P-glycoprotein inhibitior	+	0.7410	74.10%
P-glycoprotein substrate	+	0.8733	87.33%
CYP3A4 substrate	+	0.7334	73.34%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	-	0.8893	88.93%
CYP2C9 inhibition	-	0.8923	89.23%
CYP2C19 inhibition	-	0.8424	84.24%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.9335	93.35%
CYP2C8 inhibition	+	0.7473	74.73%
CYP inhibitory promiscuity	-	0.9241	92.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6093	60.93%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7752	77.52%
Skin corrosion	-	0.9336	93.36%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6485	64.85%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5965	59.65%
skin sensitisation	-	0.8816	88.16%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6091	60.91%
Acute Oral Toxicity (c)	III	0.6109	61.09%
Estrogen receptor binding	+	0.7254	72.54%
Androgen receptor binding	+	0.6761	67.61%
Thyroid receptor binding	+	0.5937	59.37%
Glucocorticoid receptor binding	+	0.5885	58.85%
Aromatase binding	+	0.6918	69.18%
PPAR gamma	+	0.7140	71.40%
Honey bee toxicity	-	0.7038	70.38%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5476	54.76%
Fish aquatic toxicity	-	0.4415	44.15%

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%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.67%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.85%	83.82%
CHEMBL4801	P29466	Caspase-1	97.43%	96.85%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.18%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.69%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.37%	94.66%
CHEMBL236	P41143	Delta opioid receptor	96.23%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.09%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.93%	97.23%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.00%	97.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.84%	90.71%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	94.75%	88.42%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	94.04%	95.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.00%	98.24%
CHEMBL4302	P08183	P-glycoprotein 1	93.65%	92.98%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.36%	96.47%
CHEMBL213	P08588	Beta-1 adrenergic receptor	93.02%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.65%	92.29%
CHEMBL233	P35372	Mu opioid receptor	92.22%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.80%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.73%	96.90%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.61%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	91.28%	100.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	90.09%	96.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	89.79%	96.76%
CHEMBL1255126	O15151	Protein Mdm4	89.40%	90.20%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.32%	96.31%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.15%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.48%	99.23%
CHEMBL217	P14416	Dopamine D2 receptor	87.98%	95.62%
CHEMBL5028	O14672	ADAM10	87.36%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.80%	95.89%
CHEMBL1075317	P61964	WD repeat-containing protein 5	85.55%	96.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.38%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.15%	100.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	84.61%	96.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.35%	93.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.34%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.56%	89.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	83.53%	98.94%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.44%	88.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.92%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.60%	95.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.51%	98.05%
CHEMBL3784	Q09472	Histone acetyltransferase p300	82.11%	93.33%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	81.69%	94.55%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.60%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.44%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.53%	93.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.50%	82.86%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.06%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720650
• LOTUS: LTS0101361
• wikiData: Q104193292