Ac-D-Phe-Aib-D-Ser-Aib-Aib-D-Leu-Gln-Gly-Aib-Aib-Ala-Ala-Aib-D-Iva-Aib-Aib-Aib-D-Gln-D-Trp-ol

Details

• Internal ID: 5d292e55-fd81-4588-8d20-e07f2723c1d3
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2R)-1-[[1-[[1-[[1-[[(2R)-5-amino-1-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanediamide
• InChI: InChI=1S/C90H142N22O23/c1-26-90(25,80(135)111-89(23,24)78(133)110-88(21,22)77(132)109-83(11,12)73(128)100-57(37-39-62(92)117)67(122)98-53(45-113)42-52-43-93-55-35-31-30-34-54(52)55)112-79(134)87(19,20)104-65(120)49(5)95-64(119)48(4)96-71(126)82(9,10)107-75(130)85(15,16)103-63(118)44-94-66(121)56(36-38-61(91)116)99-68(123)58(40-47(2)3)101-74(129)84(13,14)108-76(131)86(17,18)106-70(125)60(46-114)102-72(127)81(7,8)105-69(124)59(97-50(6)115)41-51-32-28-27-29-33-51/h27-35,43,47-49,53,56-60,93,113-114H,26,36-42,44-46H2,1-25H3,(H2,91,116)(H2,92,117)(H,94,121)(H,95,119)(H,96,126)(H,97,115)(H,98,122)(H,99,123)(H,100,128)(H,101,129)(H,102,127)(H,103,118)(H,104,120)(H,105,124)(H,106,125)(H,107,130)(H,108,131)(H,109,132)(H,110,133)(H,111,135)(H,112,134)/t48-,49-,53+,56-,57+,58+,59+,60+,90+/m0/s1
• InChI Key: WWARUSJGNRGPLH-MMCATBILSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₀H₁₄₂N₂₂O₂₃
• Molecular Weight: 1900.20 g/mol
• Exact Mass: 1899.06181887 g/mol
• Topological Polar Surface Area (TPSA): 695.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -4.09
• H-Bond Acceptor: 23
• H-Bond Donor: 24
• Rotatable Bonds: 52

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9689	96.89%
Caco-2	-	0.8602	86.02%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4542	45.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8447	84.47%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.7699	76.99%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9786	97.86%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8803	88.03%
CYP3A4 substrate	+	0.7384	73.84%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.5557	55.57%
CYP2C9 inhibition	-	0.7737	77.37%
CYP2C19 inhibition	-	0.7237	72.37%
CYP2D6 inhibition	-	0.8302	83.02%
CYP1A2 inhibition	-	0.8386	83.86%
CYP2C8 inhibition	+	0.7482	74.82%
CYP inhibitory promiscuity	-	0.7229	72.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6165	61.65%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7927	79.27%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6971	69.71%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5012	50.12%
skin sensitisation	-	0.8705	87.05%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7817	78.17%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	-	0.5918	59.18%
Androgen receptor binding	+	0.7559	75.59%
Thyroid receptor binding	+	0.7969	79.69%
Glucocorticoid receptor binding	+	0.8386	83.86%
Aromatase binding	+	0.8144	81.44%
PPAR gamma	+	0.8003	80.03%
Honey bee toxicity	-	0.7024	70.24%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6649	66.49%
Fish aquatic toxicity	-	0.3850	38.50%

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%
CHEMBL3837	P07711	Cathepsin L	99.79%	96.61%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.41%	97.23%
CHEMBL1914	P06276	Butyrylcholinesterase	98.04%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	98.02%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.87%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.41%	97.64%
CHEMBL1255126	O15151	Protein Mdm4	96.59%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.92%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	95.59%	89.63%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	94.19%	96.28%
CHEMBL259	P32245	Melanocortin receptor 4	93.28%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.68%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.64%	91.81%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	92.59%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.45%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.26%	99.17%
CHEMBL3176	O43603	Galanin receptor 2	90.86%	98.89%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.84%	83.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.09%	94.45%
CHEMBL2535	P11166	Glucose transporter	89.85%	98.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.43%	94.23%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.26%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.50%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.44%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.41%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.58%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.86%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.42%	94.08%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.41%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.13%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.91%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.58%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.27%	91.19%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.78%	89.33%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	83.66%	98.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.20%	91.71%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.83%	88.42%
CHEMBL2514	O95665	Neurotensin receptor 2	82.78%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	82.26%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	82.16%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.66%	89.62%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.05%	97.88%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.65%	82.86%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.52%	92.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163106486
• LOTUS: LTS0133415
• wikiData: Q105313902