N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxyoctadec-11-enamide

Details

• Internal ID: ef20e657-fd2c-4d7d-8241-56ae30c17547
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]pentan-2-yl]amino]-2-oxoethyl]-3-hydroxyoctadec-11-enamide
• InChI: InChI=1S/C56H107N15O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-41(72)39-48(73)65-40-49(74)66-43(32-25-38-64-56(61)62)51(76)68-47-31-19-24-37-63-50(75)42(27-15-20-33-57)67-52(77)44(28-16-21-34-58)69-53(78)45(29-17-22-35-59)70-54(79)46(71-55(47)80)30-18-23-36-60/h7-8,41-47,72H,2-6,9-40,57-60H2,1H3,(H,63,75)(H,65,73)(H,66,74)(H,67,77)(H,68,76)(H,69,78)(H,70,79)(H,71,80)(H4,61,62,64)
• InChI Key: BSWPZXOZFPBKDQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₁₀₇N₁₅O₉
• Molecular Weight: 1134.50 g/mol
• Exact Mass: 1133.83762005 g/mol
• Topological Polar Surface Area (TPSA): 422.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 14
• H-Bond Donor: 15
• Rotatable Bonds: 40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7045	70.45%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6282	62.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8428	84.28%
OATP1B3 inhibitior	+	0.9296	92.96%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9170	91.70%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8532	85.32%
CYP3A4 substrate	+	0.7002	70.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7991	79.91%
CYP3A4 inhibition	-	0.9533	95.33%
CYP2C9 inhibition	-	0.8826	88.26%
CYP2C19 inhibition	-	0.8641	86.41%
CYP2D6 inhibition	-	0.8950	89.50%
CYP1A2 inhibition	-	0.8826	88.26%
CYP2C8 inhibition	+	0.5922	59.22%
CYP inhibitory promiscuity	-	0.9946	99.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7438	74.38%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	-	0.6248	62.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.3849	38.49%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8417	84.17%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6435	64.35%
Acute Oral Toxicity (c)	III	0.6527	65.27%
Estrogen receptor binding	+	0.7555	75.55%
Androgen receptor binding	+	0.7005	70.05%
Thyroid receptor binding	+	0.5448	54.48%
Glucocorticoid receptor binding	+	0.5557	55.57%
Aromatase binding	+	0.6644	66.44%
PPAR gamma	+	0.6854	68.54%
Honey bee toxicity	-	0.8113	81.13%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6737	67.37%
Fish aquatic toxicity	-	0.5941	59.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.52%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.41%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	97.31%	89.63%
CHEMBL259	P32245	Melanocortin receptor 4	97.00%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.88%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	96.00%	92.88%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.48%	96.11%
CHEMBL236	P41143	Delta opioid receptor	95.32%	99.35%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.18%	97.29%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.56%	94.66%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	94.01%	95.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.12%	98.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.07%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.74%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.48%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.29%	90.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.05%	93.10%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	91.69%	94.55%
CHEMBL4581	P52732	Kinesin-like protein 1	91.43%	93.18%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	91.11%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.67%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.50%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.91%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.28%	90.08%
CHEMBL1075317	P61964	WD repeat-containing protein 5	88.84%	96.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.81%	96.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.10%	88.42%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.47%	89.33%
CHEMBL4644	P41968	Melanocortin receptor 3	87.35%	99.52%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.03%	89.50%
CHEMBL2514	O95665	Neurotensin receptor 2	86.68%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.45%	95.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.29%	91.81%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.92%	93.00%
CHEMBL204	P00734	Thrombin	85.77%	96.01%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.74%	93.03%
CHEMBL1255126	O15151	Protein Mdm4	85.50%	90.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.41%	96.47%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.20%	98.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.06%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.96%	95.58%
CHEMBL4608	P33032	Melanocortin receptor 5	84.40%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.33%	90.17%
CHEMBL1914	P06276	Butyrylcholinesterase	84.21%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.07%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.76%	94.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.52%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.38%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.32%	92.32%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.12%	80.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.70%	98.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.05%	96.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.80%	96.90%
CHEMBL3384	Q16512	Protein kinase N1	81.75%	80.71%
CHEMBL2535	P11166	Glucose transporter	81.46%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	81.23%	91.19%
CHEMBL1801	P00747	Plasminogen	80.70%	92.44%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.36%	97.64%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.18%	86.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76030032
• LOTUS: LTS0164512
• wikiData: Q103816989