2-[[3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

Details

• Internal ID: 85062b5c-0ee4-42ec-b12f-f8078817f728
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[[3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C47H60N8O9/c1-5-28(2)40-44(60)50-37(23-20-30-18-21-33(56)22-19-30)45(61)55(4)29(3)41(57)51-38(25-31-13-7-6-8-14-31)42(58)48-24-12-11-17-36(43(59)54-40)52-47(64)53-39(46(62)63)26-32-27-49-35-16-10-9-15-34(32)35/h6-10,13-16,18-19,21-22,27-29,36-40,49,56H,5,11-12,17,20,23-26H2,1-4H3,(H,48,58)(H,50,60)(H,51,57)(H,54,59)(H,62,63)(H2,52,53,64)
• InChI Key: RZGOIGKRVXBOMH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₀N₈O₉
• Molecular Weight: 881.00 g/mol
• Exact Mass: 880.44832552 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 8
• H-Bond Donor: 9
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8683	86.83%
Caco-2	-	0.8738	87.38%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5215	52.15%
OATP2B1 inhibitior	-	0.5733	57.33%
OATP1B1 inhibitior	+	0.8312	83.12%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9394	93.94%
P-glycoprotein inhibitior	+	0.7567	75.67%
P-glycoprotein substrate	+	0.8662	86.62%
CYP3A4 substrate	+	0.7368	73.68%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	+	0.5145	51.45%
CYP2C9 inhibition	-	0.6234	62.34%
CYP2C19 inhibition	-	0.7156	71.56%
CYP2D6 inhibition	-	0.8658	86.58%
CYP1A2 inhibition	-	0.8928	89.28%
CYP2C8 inhibition	+	0.7259	72.59%
CYP inhibitory promiscuity	-	0.5362	53.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6404	64.04%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9135	91.35%
Skin irritation	-	0.7949	79.49%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6794	67.94%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6071	60.71%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8010	80.10%
Acute Oral Toxicity (c)	III	0.6227	62.27%
Estrogen receptor binding	+	0.8142	81.42%
Androgen receptor binding	+	0.6954	69.54%
Thyroid receptor binding	+	0.6096	60.96%
Glucocorticoid receptor binding	+	0.6413	64.13%
Aromatase binding	+	0.5806	58.06%
PPAR gamma	+	0.7904	79.04%
Honey bee toxicity	-	0.7177	71.77%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9496	94.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	98.79%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.04%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.23%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	95.01%	92.67%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.48%	88.56%
CHEMBL226	P30542	Adenosine A1 receptor	93.30%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.05%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.93%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.93%	97.09%
CHEMBL1808	P12821	Angiotensin-converting enzyme	92.69%	93.39%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.10%	90.71%
CHEMBL1293287	P14735	Insulin-degrading enzyme	92.05%	88.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.24%	92.62%
CHEMBL3837	P07711	Cathepsin L	90.31%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.76%	89.00%
CHEMBL268	P43235	Cathepsin K	89.46%	96.85%
CHEMBL2535	P11166	Glucose transporter	89.21%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	89.10%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.34%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	86.45%	98.59%
CHEMBL1949	P62937	Cyclophilin A	86.09%	98.57%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.90%	96.31%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.87%	100.00%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	85.41%	89.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.87%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.73%	94.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.16%	97.14%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	82.78%	87.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.29%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.28%	85.14%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.01%	88.42%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.47%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.42%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.20%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.77%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.63%	92.12%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.37%	96.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75051925
• LOTUS: LTS0163499
• wikiData: Q104197080