Ac-Aib-DL-Pro-Aib-DL-Ala-Aib-Aib-DL-Gln-Aib-DL-xiIle-Aib-Gly-DL-Leu-Aib-DL-Pro-DL-Val-Aib-Aib-DL-Gln-DL-Gln-DL-Phe-ol

Details

• Internal ID: a985b3e7-56ae-40c1-9879-316da9e76254
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediamide
• InChI: InChI=1S/C94H155N23O24/c1-27-51(6)67(106-81(137)88(13,14)109-71(127)58(39-42-64(97)122)104-80(136)90(17,18)114-82(138)91(19,20)108-68(124)52(7)99-78(134)87(11,12)111-74(130)61-36-32-44-117(61)84(140)93(23,24)107-53(8)119)76(132)113-86(9,10)77(133)98-47-65(123)101-59(45-49(2)3)72(128)110-94(25,26)85(141)116-43-31-35-60(116)73(129)105-66(50(4)5)75(131)112-92(21,22)83(139)115-89(15,16)79(135)103-57(38-41-63(96)121)70(126)102-56(37-40-62(95)120)69(125)100-55(48-118)46-54-33-29-28-30-34-54/h28-30,33-34,49-52,55-61,66-67,118H,27,31-32,35-48H2,1-26H3,(H2,95,120)(H2,96,121)(H2,97,122)(H,98,133)(H,99,134)(H,100,125)(H,101,123)(H,102,126)(H,103,135)(H,104,136)(H,105,129)(H,106,137)(H,107,119)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,131)(H,113,132)(H,114,138)(H,115,139)
• InChI Key: HJSUQJOMYLOAIF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₄H₁₅₅N₂₃O₂₄
• Molecular Weight: 1991.40 g/mol
• Exact Mass: 1991.16488774 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -4.16
• H-Bond Acceptor: 24
• H-Bond Donor: 22
• Rotatable Bonds: 54

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9130	91.30%
Caco-2	-	0.8592	85.92%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5637	56.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8342	83.42%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9639	96.39%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8723	87.23%
CYP3A4 substrate	+	0.7442	74.42%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	+	0.7307	73.07%
CYP2C9 inhibition	-	0.8550	85.50%
CYP2C19 inhibition	-	0.6710	67.10%
CYP2D6 inhibition	-	0.8452	84.52%
CYP1A2 inhibition	-	0.9275	92.75%
CYP2C8 inhibition	+	0.7231	72.31%
CYP inhibitory promiscuity	-	0.9541	95.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6304	63.04%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7940	79.40%
Skin corrosion	-	0.8952	89.52%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7160	71.60%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5907	59.07%
skin sensitisation	-	0.8822	88.22%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8098	80.98%
Acute Oral Toxicity (c)	III	0.6564	65.64%
Estrogen receptor binding	-	0.6141	61.41%
Androgen receptor binding	+	0.7612	76.12%
Thyroid receptor binding	+	0.8069	80.69%
Glucocorticoid receptor binding	+	0.8589	85.89%
Aromatase binding	+	0.8235	82.35%
PPAR gamma	+	0.8067	80.67%
Honey bee toxicity	-	0.7398	73.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7750	77.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.74%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.69%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	97.45%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.44%	93.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.63%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.27%	97.14%
CHEMBL2514	O95665	Neurotensin receptor 2	95.11%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	94.86%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	94.04%	90.17%
CHEMBL1914	P06276	Butyrylcholinesterase	93.82%	95.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.69%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.64%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.40%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.35%	98.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.04%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.58%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.59%	82.69%
CHEMBL2664	P23526	Adenosylhomocysteinase	91.37%	86.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.29%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.28%	97.23%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.98%	93.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.47%	96.47%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	89.11%	83.14%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.32%	95.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.24%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.17%	95.56%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	87.03%	97.43%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.93%	97.50%
CHEMBL4123	P30989	Neurotensin receptor 1	86.25%	96.67%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.06%	96.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.37%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.02%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.49%	96.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.31%	89.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.20%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.01%	96.95%
CHEMBL2535	P11166	Glucose transporter	83.80%	98.75%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	83.15%	81.29%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.01%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.93%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.80%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587103
• LOTUS: LTS0014812
• wikiData: Q77521483