Ac-Aib-Ser-Ala-Aib-Aib-Gln-Aib-Val-Aib-Gly-Leu-Aib-Pro-Leu-Aib-Aib-Gln-Trp-ol

Details

• Internal ID: a680b920-55f2-4399-a257-62b4565b3eba
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide
• InChI: InChI=1S/C85H139N21O22/c1-43(2)36-54(66(117)102-85(23,24)77(128)106-35-27-30-57(106)68(119)93-55(37-44(3)4)67(118)101-84(21,22)76(127)105-81(15,16)72(123)94-52(31-33-58(86)110)63(114)91-49(41-107)38-48-39-88-51-29-26-25-28-50(48)51)92-60(112)40-89-70(121)78(9,10)103-69(120)61(45(5)6)97-74(125)80(13,14)100-65(116)53(32-34-59(87)111)95-73(124)82(17,18)104-75(126)83(19,20)99-62(113)46(7)90-64(115)56(42-108)96-71(122)79(11,12)98-47(8)109/h25-26,28-29,39,43-46,49,52-57,61,88,107-108H,27,30-38,40-42H2,1-24H3,(H2,86,110)(H2,87,111)(H,89,121)(H,90,115)(H,91,114)(H,92,112)(H,93,119)(H,94,123)(H,95,124)(H,96,122)(H,97,125)(H,98,109)(H,99,113)(H,100,116)(H,101,118)(H,102,117)(H,103,120)(H,104,126)(H,105,127)/t46-,49-,52-,53-,54-,55-,56-,57-,61-/m0/s1
• InChI Key: LVNJXOBAICWLEU-MFXAJNISSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₅H₁₃₉N₂₁O₂₂
• Molecular Weight: 1807.10 g/mol
• Exact Mass: 1806.04035515 g/mol
• Topological Polar Surface Area (TPSA): 657.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -3.84
• H-Bond Acceptor: 22
• H-Bond Donor: 22
• Rotatable Bonds: 49

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8573	85.73%
Caco-2	-	0.8602	86.02%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5064	50.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8376	83.76%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.7679	76.79%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9643	96.43%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8755	87.55%
CYP3A4 substrate	+	0.7550	75.50%
CYP2C9 substrate	+	0.5775	57.75%
CYP2D6 substrate	-	0.8178	81.78%
CYP3A4 inhibition	-	0.5432	54.32%
CYP2C9 inhibition	-	0.7919	79.19%
CYP2C19 inhibition	-	0.6803	68.03%
CYP2D6 inhibition	-	0.8986	89.86%
CYP1A2 inhibition	-	0.8666	86.66%
CYP2C8 inhibition	+	0.7511	75.11%
CYP inhibitory promiscuity	-	0.8544	85.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6117	61.17%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7861	78.61%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.7278	72.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7255	72.55%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5121	51.21%
skin sensitisation	-	0.8768	87.68%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8568	85.68%
Acute Oral Toxicity (c)	III	0.6145	61.45%
Estrogen receptor binding	-	0.6060	60.60%
Androgen receptor binding	+	0.7183	71.83%
Thyroid receptor binding	+	0.7974	79.74%
Glucocorticoid receptor binding	+	0.8481	84.81%
Aromatase binding	+	0.8253	82.53%
PPAR gamma	+	0.7975	79.75%
Honey bee toxicity	-	0.7142	71.42%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7253	72.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.86%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.55%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	99.02%	95.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.55%	98.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.43%	83.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	98.20%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.19%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	96.20%	89.62%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.90%	97.64%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	94.46%	96.28%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.34%	97.23%
CHEMBL230	P35354	Cyclooxygenase-2	94.08%	89.63%
CHEMBL340	P08684	Cytochrome P450 3A4	93.32%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.16%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	93.09%	95.38%
CHEMBL3176	O43603	Galanin receptor 2	92.82%	98.89%
CHEMBL2535	P11166	Glucose transporter	92.61%	98.75%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.53%	98.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.45%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.31%	93.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.10%	88.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.89%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.40%	82.69%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.32%	88.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.27%	96.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.21%	100.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	90.74%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.73%	96.47%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.73%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.62%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.23%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	89.75%	98.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.23%	97.21%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.23%	94.66%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.13%	95.83%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.87%	92.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.71%	90.08%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.52%	96.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.37%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.87%	91.81%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.52%	82.86%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.52%	93.33%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.42%	92.12%
CHEMBL3729	P22748	Carbonic anhydrase IV	86.84%	99.23%
CHEMBL2514	O95665	Neurotensin receptor 2	86.82%	100.00%
CHEMBL5028	O14672	ADAM10	86.65%	97.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	86.63%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.65%	93.10%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	85.41%	92.80%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.38%	93.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.22%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.62%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.43%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.76%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	82.74%	98.59%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	82.27%	98.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.06%	95.56%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.97%	97.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.12%	97.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.12%	98.05%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	80.20%	99.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.10%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104970
• LOTUS: LTS0141843
• wikiData: Q105157940