cyclo[Gly-DL-xiIle-DL-Pro-DL-xiIle-DL-Trp-DL-Pro]

Details

• Internal ID: 3edb1308-8c23-4c19-ae5a-47efb85c7578
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 6,15-di(butan-2-yl)-3-(1H-indol-3-ylmethyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
• InChI: InChI=1S/C35H49N7O6/c1-5-20(3)29-33(46)38-25(17-22-18-36-24-12-8-7-11-23(22)24)34(47)41-15-9-13-26(41)31(44)37-19-28(43)39-30(21(4)6-2)35(48)42-16-10-14-27(42)32(45)40-29/h7-8,11-12,18,20-21,25-27,29-30,36H,5-6,9-10,13-17,19H2,1-4H3,(H,37,44)(H,38,46)(H,39,43)(H,40,45)
• InChI Key: ATTPAVZICRNMOF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₉N₇O₆
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.37443231 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9581	95.81%
Caco-2	-	0.8542	85.42%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5068	50.68%
OATP2B1 inhibitior	+	0.5563	55.63%
OATP1B1 inhibitior	+	0.8672	86.72%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.7668	76.68%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9495	94.95%
P-glycoprotein inhibitior	+	0.7849	78.49%
P-glycoprotein substrate	+	0.7910	79.10%
CYP3A4 substrate	+	0.6828	68.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8112	81.12%
CYP3A4 inhibition	-	0.8572	85.72%
CYP2C9 inhibition	-	0.7894	78.94%
CYP2C19 inhibition	-	0.7496	74.96%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.8430	84.30%
CYP2C8 inhibition	-	0.6049	60.49%
CYP inhibitory promiscuity	-	0.8324	83.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6765	67.65%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9404	94.04%
Skin irritation	-	0.7995	79.95%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.6108	61.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7023	70.23%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.9178	91.78%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5745	57.45%
Acute Oral Toxicity (c)	III	0.6219	62.19%
Estrogen receptor binding	+	0.7840	78.40%
Androgen receptor binding	+	0.6168	61.68%
Thyroid receptor binding	+	0.5883	58.83%
Glucocorticoid receptor binding	+	0.6652	66.52%
Aromatase binding	+	0.6296	62.96%
PPAR gamma	+	0.7720	77.20%
Honey bee toxicity	-	0.7933	79.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7456	74.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.41%	98.95%
CHEMBL333	P08253	Matrix metalloproteinase-2	99.27%	96.31%
CHEMBL3524	P56524	Histone deacetylase 4	98.39%	92.97%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.16%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.64%	88.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.92%	97.64%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	94.29%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.20%	95.56%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.52%	92.12%
CHEMBL255	P29275	Adenosine A2b receptor	91.83%	98.59%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.80%	93.99%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	91.78%	96.39%
CHEMBL1937	Q92769	Histone deacetylase 2	91.70%	94.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.16%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.14%	95.89%
CHEMBL2443	P49862	Kallikrein 7	91.13%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.90%	97.09%
CHEMBL240	Q12809	HERG	89.95%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.44%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.96%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.89%	85.14%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.19%	92.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.83%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.81%	94.66%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	87.57%	97.50%
CHEMBL1902	P62942	FK506-binding protein 1A	87.45%	97.05%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.33%	83.10%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.32%	82.38%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.78%	91.76%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.75%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.54%	93.03%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	85.92%	96.69%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.16%	95.83%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	84.19%	91.43%
CHEMBL228	P31645	Serotonin transporter	83.61%	95.51%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	82.56%	99.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.52%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.42%	99.23%
CHEMBL4071	P08311	Cathepsin G	82.27%	94.64%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.14%	89.62%

Plants that contains it

• Gypsophila arabica

Cross-Links

• PubChem: 163103413
• LOTUS: LTS0073589
• wikiData: Q104918681