Ac-DL-Trp-Aib-Aib-DL-Leu-DL-Val-DL-Gln-Aib-Aib-Aib-DL-Gln-DL-Leu-Aib-DL-Pro-DL-Gln-DL-Ala-ol

Details

• Internal ID: 60b2d5d4-4b0d-46e5-bf1f-f653f20a9ed1
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-N-(1-hydroxypropan-2-yl)pentanediamide
• InChI: InChI=1S/C77H125N19O19/c1-39(2)34-50(88-67(111)73(11,12)93-68(112)75(15,16)91-63(107)52(83-43(8)98)36-44-37-81-46-25-22-21-24-45(44)46)60(104)89-57(41(5)6)65(109)85-49(29-32-56(80)101)61(105)90-74(13,14)69(113)95-76(17,18)70(114)94-72(9,10)66(110)87-48(28-31-55(79)100)59(103)86-51(35-40(3)4)62(106)92-77(19,20)71(115)96-33-23-26-53(96)64(108)84-47(27-30-54(78)99)58(102)82-42(7)38-97/h21-22,24-25,37,39-42,47-53,57,81,97H,23,26-36,38H2,1-20H3,(H2,78,99)(H2,79,100)(H2,80,101)(H,82,102)(H,83,98)(H,84,108)(H,85,109)(H,86,103)(H,87,110)(H,88,111)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,112)(H,94,114)(H,95,113)
• InChI Key: IPCNUNZLKUHWAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₇H₁₂₅N₁₉O₁₉
• Molecular Weight: 1620.90 g/mol
• Exact Mass: 1619.93991283 g/mol
• Topological Polar Surface Area (TPSA): 593.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -2.47
• H-Bond Acceptor: 19
• H-Bond Donor: 19
• Rotatable Bonds: 45

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8758	87.58%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4843	48.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8652	86.52%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.7679	76.79%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9771	97.71%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8806	88.06%
CYP3A4 substrate	+	0.7518	75.18%
CYP2C9 substrate	+	0.5775	57.75%
CYP2D6 substrate	-	0.8178	81.78%
CYP3A4 inhibition	+	0.7469	74.69%
CYP2C9 inhibition	-	0.7365	73.65%
CYP2C19 inhibition	-	0.5585	55.85%
CYP2D6 inhibition	-	0.8873	88.73%
CYP1A2 inhibition	-	0.8307	83.07%
CYP2C8 inhibition	+	0.6318	63.18%
CYP inhibitory promiscuity	-	0.8135	81.35%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6239	62.39%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9179	91.79%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7202	72.02%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5621	56.21%
skin sensitisation	-	0.8815	88.15%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7985	79.85%
Acute Oral Toxicity (c)	III	0.6356	63.56%
Estrogen receptor binding	-	0.5568	55.68%
Androgen receptor binding	+	0.7067	70.67%
Thyroid receptor binding	+	0.7669	76.69%
Glucocorticoid receptor binding	+	0.8281	82.81%
Aromatase binding	+	0.8126	81.26%
PPAR gamma	+	0.7797	77.97%
Honey bee toxicity	-	0.7554	75.54%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.6674	66.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.91%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.93%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.48%	97.64%
CHEMBL259	P32245	Melanocortin receptor 4	98.39%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	97.39%	88.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.93%	96.31%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.85%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.77%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.92%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.37%	90.08%
CHEMBL4123	P30989	Neurotensin receptor 1	94.29%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.08%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.84%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.59%	91.81%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.58%	98.94%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	93.11%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.49%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.39%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.72%	95.56%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.22%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	91.20%	92.12%
CHEMBL220	P22303	Acetylcholinesterase	91.16%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.94%	91.19%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.77%	89.62%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.68%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.67%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	89.88%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.77%	97.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.59%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.29%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.01%	96.03%
CHEMBL5028	O14672	ADAM10	88.95%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.93%	96.28%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	88.75%	92.80%
CHEMBL3176	O43603	Galanin receptor 2	88.62%	98.89%
CHEMBL255	P29275	Adenosine A2b receptor	88.28%	98.59%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.15%	96.47%
CHEMBL2535	P11166	Glucose transporter	86.86%	98.75%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.74%	94.66%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.83%	98.24%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.40%	97.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.45%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.23%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.97%	93.03%
CHEMBL4644	P41968	Melanocortin receptor 3	83.86%	99.52%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.52%	82.69%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.42%	92.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.40%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.94%	96.90%
CHEMBL4801	P29466	Caspase-1	81.78%	96.85%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.76%	97.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.49%	98.05%
CHEMBL4072	P07858	Cathepsin B	81.00%	93.67%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.77%	82.86%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	80.76%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74423098
• LOTUS: LTS0233782
• wikiData: Q104168981