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

Details

• Internal ID: 15448856-59f0-4b3f-be47-d5f890a02159
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-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/C91H144N22O23/c1-26-90(24,112-79(134)87(18,19)107-71(126)61(47-115)103-73(128)82(8,9)106-70(125)60(98-51(7)116)42-52-33-29-28-30-34-52)80(135)102-59(41-48(3)4)69(124)100-57(37-39-62(92)117)67(122)95-45-64(119)104-85(14,15)75(130)108-83(10,11)72(127)97-49(5)65(120)96-50(6)66(121)105-86(16,17)78(133)113-91(25,27-2)81(136)111-89(22,23)77(132)110-88(20,21)76(131)109-84(12,13)74(129)101-58(38-40-63(93)118)68(123)99-54(46-114)43-53-44-94-56-36-32-31-35-55(53)56/h28-36,44,48-50,54,57-61,94,114-115H,26-27,37-43,45-47H2,1-25H3,(H2,92,117)(H2,93,118)(H,95,122)(H,96,120)(H,97,127)(H,98,116)(H,99,123)(H,100,124)(H,101,129)(H,102,135)(H,103,128)(H,104,119)(H,105,121)(H,106,125)(H,107,126)(H,108,130)(H,109,131)(H,110,132)(H,111,136)(H,112,134)(H,113,133)/t49-,50-,54+,57+,58+,59+,60-,61-,90-,91-/m0/s1
• InChI Key: OOGRFLUDDYMUCG-PKJPABKZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₁H₁₄₄N₂₂O₂₃
• Molecular Weight: 1914.30 g/mol
• Exact Mass: 1913.07746893 g/mol
• Topological Polar Surface Area (TPSA): 695.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -3.70
• H-Bond Acceptor: 23
• H-Bond Donor: 24
• Rotatable Bonds: 53

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	-	0.8606	86.06%
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	+	0.8435	84.35%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.7699	76.99%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9794	97.94%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8797	87.97%
CYP3A4 substrate	+	0.7399	73.99%
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	+	0.7533	75.33%
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	+	0.7022	70.22%
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	-	0.7808	78.08%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	-	0.5897	58.97%
Androgen receptor binding	+	0.7596	75.96%
Thyroid receptor binding	+	0.7980	79.80%
Glucocorticoid receptor binding	+	0.8388	83.88%
Aromatase binding	+	0.8144	81.44%
PPAR gamma	+	0.8013	80.13%
Honey bee toxicity	-	0.6989	69.89%
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	99.90%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.76%	96.61%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.41%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.18%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.16%	90.17%
CHEMBL1914	P06276	Butyrylcholinesterase	98.02%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.41%	97.64%
CHEMBL4040	P28482	MAP kinase ERK2	97.07%	83.82%
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	95.45%	89.63%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.87%	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%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.18%	83.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.02%	98.05%
CHEMBL2535	P11166	Glucose transporter	89.85%	98.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.43%	94.23%
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	87.75%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.37%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.42%	94.08%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.13%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.13%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.63%	97.09%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	85.48%	98.33%
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	83.26%	89.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.20%	91.71%
CHEMBL2514	O95665	Neurotensin receptor 2	82.78%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	81.95%	87.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.66%	89.62%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.05%	97.88%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	80.76%	98.94%
CHEMBL3401	O75469	Pregnane X receptor	80.71%	94.73%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.65%	82.86%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.52%	92.80%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.38%	88.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105401
• LOTUS: LTS0126789
• wikiData: Q105195370