2-[9,15-Bis(2-amino-2-oxoethyl)-18-[hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-(2,3,4-trihydroxypentadecyl)-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide

Details

• Internal ID: a5945cf1-4bd8-4b25-a865-bb6c72850b96
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[9,15-bis(2-amino-2-oxoethyl)-18-[hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-(2,3,4-trihydroxypentadecyl)-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide
• InChI: InChI=1S/C47H75N11O19/c1-2-3-4-5-6-7-8-9-10-11-30(62)39(69)31(63)16-24-17-34(66)54-28(21-59)44(74)57-36(38(68)23-12-14-25(61)15-13-23)47(77)55-26(18-32(48)64)42(72)51-20-35(67)53-27(19-33(49)65)43(73)56-29(22-60)45(75)58-37(46(76)52-24)40(70)41(50)71/h12-15,24,26-31,36-40,59-63,68-70H,2-11,16-22H2,1H3,(H2,48,64)(H2,49,65)(H2,50,71)(H,51,72)(H,52,76)(H,53,67)(H,54,66)(H,55,77)(H,56,73)(H,57,74)(H,58,75)
• InChI Key: HNWUONUNQVXJAB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₅N₁₁O₁₉
• Molecular Weight: 1098.20 g/mol
• Exact Mass: 1097.52406921 g/mol
• Topological Polar Surface Area (TPSA): 524.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -7.69
• H-Bond Acceptor: 19
• H-Bond Donor: 19
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8895	88.95%
Caco-2	-	0.8620	86.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5652	56.52%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8454	84.54%
OATP1B3 inhibitior	+	0.9251	92.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8485	84.85%
P-glycoprotein inhibitior	+	0.7399	73.99%
P-glycoprotein substrate	+	0.8953	89.53%
CYP3A4 substrate	+	0.6860	68.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8203	82.03%
CYP3A4 inhibition	-	0.8268	82.68%
CYP2C9 inhibition	-	0.9466	94.66%
CYP2C19 inhibition	-	0.8792	87.92%
CYP2D6 inhibition	-	0.8773	87.73%
CYP1A2 inhibition	-	0.8867	88.67%
CYP2C8 inhibition	+	0.6907	69.07%
CYP inhibitory promiscuity	-	0.9834	98.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6716	67.16%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7711	77.11%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6801	68.01%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5074	50.74%
skin sensitisation	-	0.8697	86.97%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5121	51.21%
Acute Oral Toxicity (c)	III	0.7555	75.55%
Estrogen receptor binding	+	0.7432	74.32%
Androgen receptor binding	+	0.7013	70.13%
Thyroid receptor binding	-	0.4920	49.20%
Glucocorticoid receptor binding	+	0.5671	56.71%
Aromatase binding	+	0.6306	63.06%
PPAR gamma	+	0.7124	71.24%
Honey bee toxicity	-	0.8290	82.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5388	53.88%
Fish aquatic toxicity	-	0.5673	56.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.39%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.09%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.24%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	95.51%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.64%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.93%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.63%	90.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.73%	91.81%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.29%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.23%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.19%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.18%	97.29%
CHEMBL299	P17252	Protein kinase C alpha	90.85%	98.03%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.24%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.22%	95.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.51%	95.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.25%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.89%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.83%	100.00%
CHEMBL4071	P08311	Cathepsin G	84.64%	94.64%
CHEMBL236	P41143	Delta opioid receptor	84.23%	99.35%
CHEMBL242	Q92731	Estrogen receptor beta	84.05%	98.35%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.06%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.95%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.73%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	81.59%	93.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.51%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.40%	95.93%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.20%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75091834
• LOTUS: LTS0173387
• wikiData: Q104168040