Anantin

Details

• Internal ID: add08f03-0e49-4035-8631-a986bdd76a56
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (3R)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(5S,8R,14R,20R,23S)-20-(2-amino-2-oxoethyl)-5-benzyl-8-[(2S)-butan-2-yl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C90H111N21O24/c1-5-48(3)77-88(132)98-45-75(120)101-62(34-54-39-93-58-25-17-16-24-57(54)58)80(124)96-43-73(118)103-64(36-69(91)114)84(128)106-65(37-70(115)94-41-71(116)100-60(86(130)110-77)31-51-20-12-8-13-21-51)87(131)111-78(49(4)6-2)89(133)107-59(30-50-18-10-7-11-19-50)79(123)95-42-72(117)102-63(35-55-40-92-47-99-55)83(127)105-61(32-53-26-28-56(113)29-27-53)82(126)109-68(46-112)81(125)97-44-74(119)104-66(38-76(121)122)85(129)108-67(90(134)135)33-52-22-14-9-15-23-52/h7-29,39-40,47-49,59-68,77-78,93,112-113H,5-6,30-38,41-46H2,1-4H3,(H2,91,114)(H,92,99)(H,94,115)(H,95,123)(H,96,124)(H,97,125)(H,98,132)(H,100,116)(H,101,120)(H,102,117)(H,103,118)(H,104,119)(H,105,127)(H,106,128)(H,107,133)(H,108,129)(H,109,126)(H,110,130)(H,111,131)(H,121,122)(H,134,135)/t48-,49+,59-,60-,61-,62+,63-,64+,65-,66+,67+,68-,77+,78-/m0/s1
• InChI Key: PXMKNCAIFBQHPS-XPZIXDMWSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₀H₁₁₁N₂₁O₂₄
• Molecular Weight: 1871.00 g/mol
• Exact Mass: 1869.81108349 g/mol
• Topological Polar Surface Area (TPSA): 697.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -5.33
• H-Bond Acceptor: 23
• H-Bond Donor: 24
• Rotatable Bonds: 40

Synonyms

• RefChem:915797
• (3R)-3-((2-(((2S)-2-(((2S)-2-(((2S)-2-((2-(((2S)-2-(((2S,3R)-2-(((5S,8R,14R,20R,23S)-20-(2-amino-2-oxoethyl)-5-benzyl-8-((2S)-butan-2-yl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl)amino)-3-methylpentanoyl)amino)-3-phenylpropanoyl)amino)acetyl)amino)-3-(1H-imidazol-5-yl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-hydroxypropanoyl)amino)acetyl)amino)-4-(((1R)-1-carboxy-2-phenylethyl)amino)-4-oxobutanoic acid
• 133658-45-4
• CHEBI:221528

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9642	96.42%
Caco-2	-	0.8658	86.58%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3961	39.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7986	79.86%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9691	96.91%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8672	86.72%
CYP3A4 substrate	+	0.7533	75.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	-	0.8542	85.42%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.8339	83.39%
CYP2D6 inhibition	-	0.8864	88.64%
CYP1A2 inhibition	-	0.8517	85.17%
CYP2C8 inhibition	+	0.8439	84.39%
CYP inhibitory promiscuity	-	0.8146	81.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5833	58.33%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7982	79.82%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7224	72.24%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.8849	88.49%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9373	93.73%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5759	57.59%
Acute Oral Toxicity (c)	III	0.5661	56.61%
Estrogen receptor binding	-	0.5529	55.29%
Androgen receptor binding	+	0.7475	74.75%
Thyroid receptor binding	+	0.7981	79.81%
Glucocorticoid receptor binding	+	0.8344	83.44%
Aromatase binding	+	0.8128	81.28%
PPAR gamma	+	0.7466	74.66%
Honey bee toxicity	-	0.6380	63.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7841	78.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.91%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.65%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.59%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	99.35%	90.20%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.33%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	98.40%	88.42%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.93%	88.56%
CHEMBL2535	P11166	Glucose transporter	96.67%	98.75%
CHEMBL236	P41143	Delta opioid receptor	96.53%	99.35%
CHEMBL221	P23219	Cyclooxygenase-1	96.29%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.64%	90.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.70%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.33%	95.56%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	94.10%	99.09%
CHEMBL255	P29275	Adenosine A2b receptor	93.67%	98.59%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.67%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.16%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.81%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.07%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.69%	83.10%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	91.34%	89.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.25%	98.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.14%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	89.74%	95.38%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	89.09%	82.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.01%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.88%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.47%	85.14%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.93%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.63%	97.14%
CHEMBL1293287	P14735	Insulin-degrading enzyme	87.55%	88.10%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	87.46%	90.24%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.31%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.30%	95.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.99%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.94%	95.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.29%	100.00%
CHEMBL4071	P08311	Cathepsin G	85.44%	94.64%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.36%	91.81%
CHEMBL2514	O95665	Neurotensin receptor 2	84.86%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	84.29%	98.89%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.50%	96.28%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.28%	92.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.34%	92.29%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.29%	94.66%
CHEMBL3837	P07711	Cathepsin L	82.23%	96.61%
CHEMBL3202	P48147	Prolyl endopeptidase	81.67%	90.65%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.97%	96.69%
CHEMBL4208	P20618	Proteasome component C5	80.61%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588920
• LOTUS: LTS0179834
• wikiData: Q105216259