cyclo[Ala-Tyr-Thr-Ile-Phe-Asp-Ile-Phe-Gly]

Details

• Internal ID: f98bee81-f5d7-43bc-8657-ed360b19633b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(2S,5S,8S,14S,17S,20S,23S,26S)-8,26-dibenzyl-5,23-bis[(2S)-butan-2-yl]-20-[(1R)-1-hydroxyethyl]-17-[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
• InChI: InChI=1S/C52H69N9O13/c1-7-28(3)42-50(72)57-36(23-32-15-11-9-12-16-32)46(68)53-27-40(64)54-30(5)45(67)55-38(25-34-19-21-35(63)22-20-34)48(70)61-44(31(6)62)52(74)60-43(29(4)8-2)51(73)58-37(24-33-17-13-10-14-18-33)47(69)56-39(26-41(65)66)49(71)59-42/h9-22,28-31,36-39,42-44,62-63H,7-8,23-27H2,1-6H3,(H,53,68)(H,54,64)(H,55,67)(H,56,69)(H,57,72)(H,58,73)(H,59,71)(H,60,74)(H,61,70)(H,65,66)/t28-,29-,30-,31+,36-,37-,38-,39-,42-,43-,44-/m0/s1
• InChI Key: CLIXJRVYRFANOG-MUNBRHCESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₆₉N₉O₁₃
• Molecular Weight: 1028.20 g/mol
• Exact Mass: 1027.50148329 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): -0.60
• H-Bond Acceptor: 12
• H-Bond Donor: 12
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7172	71.72%
Caco-2	-	0.8718	87.18%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6789	67.89%
OATP2B1 inhibitior	-	0.7102	71.02%
OATP1B1 inhibitior	+	0.8291	82.91%
OATP1B3 inhibitior	+	0.9073	90.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9399	93.99%
BSEP inhibitior	+	0.9519	95.19%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.8520	85.20%
CYP3A4 substrate	+	0.6324	63.24%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8256	82.56%
CYP3A4 inhibition	-	0.8101	81.01%
CYP2C9 inhibition	-	0.8878	88.78%
CYP2C19 inhibition	-	0.8850	88.50%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.8771	87.71%
CYP2C8 inhibition	+	0.6046	60.46%
CYP inhibitory promiscuity	-	0.9340	93.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6342	63.42%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.8059	80.59%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6594	65.94%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7340	73.40%
Acute Oral Toxicity (c)	III	0.6552	65.52%
Estrogen receptor binding	+	0.7978	79.78%
Androgen receptor binding	+	0.7318	73.18%
Thyroid receptor binding	+	0.5658	56.58%
Glucocorticoid receptor binding	+	0.5941	59.41%
Aromatase binding	+	0.5443	54.43%
PPAR gamma	+	0.7646	76.46%
Honey bee toxicity	-	0.8296	82.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7946	79.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.35%	91.11%
CHEMBL4071	P08311	Cathepsin G	94.69%	94.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.56%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.03%	90.93%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.99%	97.64%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.43%	92.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.78%	95.50%
CHEMBL268	P43235	Cathepsin K	88.47%	96.85%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.99%	90.08%
CHEMBL2535	P11166	Glucose transporter	87.05%	98.75%
CHEMBL4208	P20618	Proteasome component C5	85.60%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.50%	93.10%
CHEMBL4447	Q9Y337	Kallikrein 5	85.17%	87.50%
CHEMBL226	P30542	Adenosine A1 receptor	84.55%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	84.52%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.42%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.41%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.27%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.56%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.41%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.08%	91.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.76%	93.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	81.74%	99.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.42%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	80.76%	98.59%

Plants that contains it

• Jatropha chevalieri

Cross-Links

• PubChem: 10724757
• LOTUS: LTS0071597
• wikiData: Q104963493