Ac-Aib-D-Ala-Aib-Ala-Aib-D-Ala-D-Gln-Aib-D-Val-Aib-Gly-D-Leu-Aib-D-Pro-D-Val-Aib-Aib-Gln-D-Gln-Phe-ol

Details

• Internal ID: f8eef4c3-0813-4a0c-b4da-45eb74f90f84
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2R)-2-[[(2R)-2-[[2-[[(2S)-2-[[2-[[(2R)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[1-[[(2R)-1-[[1-[[2-[[(2R)-1-[[1-[(2R)-2-[[(2R)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2R)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• InChI: InChI=1S/C90H149N23O24/c1-45(2)41-57(71(126)109-90(25,26)82(137)113-40-30-33-58(113)72(127)103-63(46(3)4)73(128)111-89(23,24)81(136)112-88(21,22)79(134)102-55(35-38-60(92)117)69(124)101-54(34-37-59(91)116)68(123)98-53(44-114)42-52-31-28-27-29-32-52)99-62(119)43-94-75(130)83(11,12)110-74(129)64(47(5)6)104-80(135)87(19,20)108-70(125)56(36-39-61(93)118)100-65(120)48(7)95-77(132)85(15,16)106-67(122)50(9)97-78(133)86(17,18)107-66(121)49(8)96-76(131)84(13,14)105-51(10)115/h27-29,31-32,45-50,53-58,63-64,114H,30,33-44H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,130)(H,95,132)(H,96,131)(H,97,133)(H,98,123)(H,99,119)(H,100,120)(H,101,124)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t48-,49-,50+,53+,54-,55+,56-,57-,58-,63-,64-/m1/s1
• InChI Key: NXYQVPDHTKILPP-DOHSLUQWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₀H₁₄₉N₂₃O₂₄
• Molecular Weight: 1937.30 g/mol
• Exact Mass: 1936.11458271 g/mol
• Topological Polar Surface Area (TPSA): 723.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -5.43
• H-Bond Acceptor: 24
• H-Bond Donor: 23
• Rotatable Bonds: 54

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8538	85.38%
Caco-2	-	0.8594	85.94%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5299	52.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8439	84.39%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9589	95.89%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8755	87.55%
CYP3A4 substrate	+	0.7428	74.28%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	+	0.5483	54.83%
CYP2C9 inhibition	-	0.8824	88.24%
CYP2C19 inhibition	-	0.6618	66.18%
CYP2D6 inhibition	-	0.8560	85.60%
CYP1A2 inhibition	-	0.9347	93.47%
CYP2C8 inhibition	+	0.6842	68.42%
CYP inhibitory promiscuity	-	0.9547	95.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6389	63.89%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7914	79.14%
Skin corrosion	-	0.9047	90.47%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7119	71.19%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8869	88.69%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7748	77.48%
Acute Oral Toxicity (c)	III	0.6651	66.51%
Estrogen receptor binding	-	0.5829	58.29%
Androgen receptor binding	+	0.7515	75.15%
Thyroid receptor binding	+	0.7892	78.92%
Glucocorticoid receptor binding	+	0.8380	83.80%
Aromatase binding	+	0.8146	81.46%
PPAR gamma	+	0.7950	79.50%
Honey bee toxicity	-	0.7546	75.46%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7345	73.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.42%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.68%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	98.24%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	97.25%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.41%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	95.81%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.95%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.90%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.53%	96.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.39%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.08%	98.24%
CHEMBL340	P08684	Cytochrome P450 3A4	93.42%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.14%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	92.77%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL1873	P00750	Tissue-type plasminogen activator	92.13%	93.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.05%	82.69%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.98%	97.23%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.84%	98.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.70%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.55%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.49%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.31%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	88.32%	86.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.34%	88.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.00%	95.89%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.93%	83.14%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.86%	81.29%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	85.75%	92.80%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.40%	96.67%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.09%	83.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.01%	96.00%
CHEMBL2535	P11166	Glucose transporter	84.69%	98.75%
CHEMBL5028	O14672	ADAM10	84.09%	97.50%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.08%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.41%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	83.38%	89.63%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.37%	89.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.32%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.25%	97.21%
CHEMBL259	P32245	Melanocortin receptor 4	82.91%	95.38%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	82.85%	97.43%
CHEMBL4123	P30989	Neurotensin receptor 1	81.78%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.93%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.20%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064855
• LOTUS: LTS0248707
• wikiData: Q105035524