cyclo[DL-N(Me)Ala-Sar-DL-N(Me)Leu-DL-Pro-DL-N(Me)Tyr(Me)-DL-Ala-DL-N(Me)Val-DL-N(Me)Leu-DL-N(Me)xiIle]

Details

• Internal ID: 1390c99c-cc72-42d4-a5b5-0b81916902af
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 12-butan-2-yl-24-[(4-methoxyphenyl)methyl]-4,7,9,10,13,16,19,21,25-nonamethyl-3,15-bis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• InChI: InChI=1S/C53H87N9O10/c1-19-34(8)45-53(71)56(12)36(10)48(66)55(11)30-43(63)57(13)42(28-32(4)5)51(69)62-26-20-21-39(62)49(67)58(14)40(29-37-22-24-38(72-18)25-23-37)46(64)54-35(9)47(65)60(16)44(33(6)7)52(70)59(15)41(27-31(2)3)50(68)61(45)17/h22-25,31-36,39-42,44-45H,19-21,26-30H2,1-18H3,(H,54,64)
• InChI Key: CUPJMPGVPHAKED-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₇N₉O₁₀
• Molecular Weight: 1010.30 g/mol
• Exact Mass: 1009.65759001 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.8492	84.92%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4796	47.96%
OATP2B1 inhibitior	-	0.7120	71.20%
OATP1B1 inhibitior	+	0.8166	81.66%
OATP1B3 inhibitior	+	0.9162	91.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9339	93.39%
P-glycoprotein inhibitior	+	0.7641	76.41%
P-glycoprotein substrate	+	0.8705	87.05%
CYP3A4 substrate	+	0.7240	72.40%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7512	75.12%
CYP3A4 inhibition	-	0.8675	86.75%
CYP2C9 inhibition	-	0.8402	84.02%
CYP2C19 inhibition	-	0.7108	71.08%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.9308	93.08%
CYP2C8 inhibition	+	0.6514	65.14%
CYP inhibitory promiscuity	-	0.9670	96.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6694	66.94%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.8143	81.43%
Skin corrosion	-	0.9185	91.85%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7225	72.25%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5307	53.07%
skin sensitisation	-	0.9110	91.10%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8051	80.51%
Acute Oral Toxicity (c)	III	0.7489	74.89%
Estrogen receptor binding	+	0.7740	77.40%
Androgen receptor binding	+	0.7452	74.52%
Thyroid receptor binding	+	0.6124	61.24%
Glucocorticoid receptor binding	+	0.7295	72.95%
Aromatase binding	+	0.6036	60.36%
PPAR gamma	+	0.7804	78.04%
Honey bee toxicity	-	0.7831	78.31%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8734	87.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.68%	97.25%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.02%	96.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.87%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL4208	P20618	Proteasome component C5	95.27%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.88%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	94.02%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.33%	94.66%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.95%	90.24%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.85%	92.68%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.91%	93.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	88.77%	97.29%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.58%	99.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.73%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.61%	90.08%
CHEMBL1949	P62937	Cyclophilin A	87.58%	98.57%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.55%	95.34%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.83%	93.40%
CHEMBL1907	P15144	Aminopeptidase N	85.21%	93.31%
CHEMBL3837	P07711	Cathepsin L	85.21%	96.61%
CHEMBL255	P29275	Adenosine A2b receptor	85.01%	98.59%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.94%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.59%	92.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.95%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	83.91%	90.17%
CHEMBL2443	P49862	Kallikrein 7	83.48%	94.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.28%	97.64%
CHEMBL4616	Q92847	Ghrelin receptor	82.94%	92.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.53%	91.03%
CHEMBL226	P30542	Adenosine A1 receptor	82.13%	95.93%
CHEMBL5747	Q92793	CREB-binding protein	81.70%	95.12%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.29%	94.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.21%	92.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.46%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72960511
• LOTUS: LTS0016041
• wikiData: Q103818065