Ac-Trp-Aib-Aib-Ile-Val-Gln-Aib-Aib-Aib-Gln-aIle-Aib-Pro-Gln-Ala-OH

Details

• Internal ID: a505268a-2883-4e10-8e94-baa57ade2b6f
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C
• SMILES (Isomeric): CC[C@@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C
• InChI: InChI=1S/C77H123N19O20/c1-21-39(5)55(89-67(112)73(11,12)93-68(113)75(15,16)91-60(104)49(83-42(8)97)36-43-37-81-45-27-24-23-26-44(43)45)63(107)87-54(38(3)4)62(106)85-48(31-34-53(80)100)59(103)90-74(13,14)69(114)95-76(17,18)70(115)94-72(9,10)66(111)86-47(30-33-52(79)99)58(102)88-56(40(6)22-2)64(108)92-77(19,20)71(116)96-35-25-28-50(96)61(105)84-46(29-32-51(78)98)57(101)82-41(7)65(109)110/h23-24,26-27,37-41,46-50,54-56,81H,21-22,25,28-36H2,1-20H3,(H2,78,98)(H2,79,99)(H2,80,100)(H,82,101)(H,83,97)(H,84,105)(H,85,106)(H,86,111)(H,87,107)(H,88,102)(H,89,112)(H,90,103)(H,91,104)(H,92,108)(H,93,113)(H,94,115)(H,95,114)(H,109,110)/t39-,40+,41-,46-,47-,48-,49-,50-,54-,55-,56-/m0/s1
• InChI Key: QPUNGWMGFPBBBY-PJTJKSAOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₇H₁₂₃N₁₉O₂₀
• Molecular Weight: 1634.90 g/mol
• Exact Mass: 1633.91917739 g/mol
• Topological Polar Surface Area (TPSA): 610.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -2.38
• 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	+	0.8135	81.35%
Caco-2	-	0.8603	86.03%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4402	44.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9719	97.19%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8633	86.33%
CYP3A4 substrate	+	0.7403	74.03%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8441	84.41%
CYP3A4 inhibition	+	0.6055	60.55%
CYP2C9 inhibition	-	0.7588	75.88%
CYP2C19 inhibition	-	0.6120	61.20%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.7619	76.19%
CYP2C8 inhibition	+	0.6578	65.78%
CYP inhibitory promiscuity	-	0.8282	82.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6361	63.61%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.8026	80.26%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7109	71.09%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5170	51.70%
skin sensitisation	-	0.8794	87.94%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8337	83.37%
Acute Oral Toxicity (c)	III	0.6186	61.86%
Estrogen receptor binding	-	0.5689	56.89%
Androgen receptor binding	+	0.7131	71.31%
Thyroid receptor binding	+	0.7741	77.41%
Glucocorticoid receptor binding	+	0.8346	83.46%
Aromatase binding	+	0.8190	81.90%
PPAR gamma	+	0.7903	79.03%
Honey bee toxicity	-	0.7480	74.80%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9213	92.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.60%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.78%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.67%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.99%	97.64%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.66%	96.31%
CHEMBL259	P32245	Melanocortin receptor 4	95.87%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.55%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.07%	88.56%
CHEMBL4123	P30989	Neurotensin receptor 1	94.83%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.21%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	93.83%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.70%	93.56%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.62%	98.24%
CHEMBL213	P08588	Beta-1 adrenergic receptor	92.56%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.87%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.87%	98.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.54%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.32%	91.19%
CHEMBL1808	P12821	Angiotensin-converting enzyme	90.47%	93.39%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.35%	95.89%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	90.05%	90.71%
CHEMBL5028	O14672	ADAM10	89.89%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.44%	95.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.80%	97.14%
CHEMBL4644	P41968	Melanocortin receptor 3	88.22%	99.52%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.08%	91.81%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.97%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.82%	97.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.50%	94.66%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.20%	89.62%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.19%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	86.94%	96.28%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.55%	92.12%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.06%	96.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.83%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.40%	82.69%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.39%	88.42%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.98%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.81%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.69%	90.08%
CHEMBL4801	P29466	Caspase-1	83.55%	96.85%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.48%	99.23%
CHEMBL255	P29275	Adenosine A2b receptor	83.22%	98.59%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.17%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.77%	90.17%
CHEMBL2535	P11166	Glucose transporter	82.69%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.54%	89.00%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.65%	95.48%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105710
• LOTUS: LTS0113661
• wikiData: Q105225611