2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

Details

• Internal ID: f57f1b1e-99e5-436c-9b2d-c914b52cc0fe
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• InChI: InChI=1S/C41H60N10O9S/c1-25-34(53)48-33(24-27-10-5-4-6-11-27)35(54)44-21-8-7-12-29(49-41(60)50-32(39(58)59)13-9-22-45-40(42)43)36(55)46-30(20-23-61-3)37(56)47-31(38(57)51(25)2)19-16-26-14-17-28(52)18-15-26/h4-6,10-11,14-15,17-18,25,29-33,52H,7-9,12-13,16,19-24H2,1-3H3,(H,44,54)(H,46,55)(H,47,56)(H,48,53)(H,58,59)(H4,42,43,45)(H2,49,50,60)
• InChI Key: GGWYPJGDZASPSW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₀N₁₀O₉S
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.42654470 g/mol
• Topological Polar Surface Area (TPSA): 325.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 10
• H-Bond Donor: 10
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5433	54.33%
Caco-2	-	0.8756	87.56%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4425	44.25%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.8308	83.08%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9520	95.20%
P-glycoprotein inhibitior	+	0.7526	75.26%
P-glycoprotein substrate	+	0.8817	88.17%
CYP3A4 substrate	+	0.7346	73.46%
CYP2C9 substrate	+	0.6009	60.09%
CYP2D6 substrate	-	0.8489	84.89%
CYP3A4 inhibition	-	0.6623	66.23%
CYP2C9 inhibition	-	0.7979	79.79%
CYP2C19 inhibition	-	0.8407	84.07%
CYP2D6 inhibition	-	0.8851	88.51%
CYP1A2 inhibition	-	0.8957	89.57%
CYP2C8 inhibition	+	0.7722	77.22%
CYP inhibitory promiscuity	-	0.9832	98.32%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6261	62.61%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9104	91.04%
Skin irritation	-	0.7632	76.32%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4236	42.36%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5264	52.64%
skin sensitisation	-	0.8581	85.81%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5831	58.31%
Acute Oral Toxicity (c)	III	0.6186	61.86%
Estrogen receptor binding	+	0.8100	81.00%
Androgen receptor binding	+	0.7345	73.45%
Thyroid receptor binding	+	0.5988	59.88%
Glucocorticoid receptor binding	-	0.4643	46.43%
Aromatase binding	+	0.6129	61.29%
PPAR gamma	+	0.7495	74.95%
Honey bee toxicity	-	0.7489	74.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9308	93.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.49%	96.09%
CHEMBL204	P00734	Thrombin	98.15%	96.01%
CHEMBL226	P30542	Adenosine A1 receptor	97.57%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.64%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.95%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.93%	97.09%
CHEMBL1293287	P14735	Insulin-degrading enzyme	93.95%	88.10%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.59%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.28%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.07%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.94%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.83%	90.08%
CHEMBL236	P41143	Delta opioid receptor	92.72%	99.35%
CHEMBL4644	P41968	Melanocortin receptor 3	91.52%	99.52%
CHEMBL4608	P33032	Melanocortin receptor 5	89.94%	97.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.61%	96.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.05%	88.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.62%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.87%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.73%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	87.66%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.64%	95.89%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	87.42%	98.24%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.59%	95.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.56%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	83.20%	100.00%
CHEMBL2535	P11166	Glucose transporter	82.93%	98.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.71%	100.00%
CHEMBL4072	P07858	Cathepsin B	82.56%	93.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.49%	100.00%
CHEMBL4616	Q92847	Ghrelin receptor	81.07%	92.00%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.45%	98.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.00%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73092644
• LOTUS: LTS0260766
• wikiData: Q104167155