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

Details

• Internal ID: 21fa677c-8632-4d33-adfa-a710d4a4afa3
• 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-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]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
• SMILES (Canonical): CC(C)C(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)C(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C92H151N23O24/c1-47(2)63(72(128)111-92(25,26)83(139)114-42-30-34-57(114)70(126)103-64(48(3)4)73(129)110-90(21,22)81(137)113-87(15,16)77(133)100-55(37-40-60(94)119)68(124)99-54(36-39-59(93)118)67(123)98-53(46-116)44-52-32-28-27-29-33-52)102-62(121)45-96-75(131)84(9,10)109-74(130)65(49(5)6)104-79(135)86(13,14)107-69(125)56(38-41-61(95)120)101-78(134)88(17,18)112-80(136)89(19,20)106-66(122)50(7)97-76(132)85(11,12)108-71(127)58-35-31-43-115(58)82(138)91(23,24)105-51(8)117/h27-29,32-33,47-50,53-58,63-65,116H,30-31,34-46H2,1-26H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,131)(H,97,132)(H,98,123)(H,99,124)(H,100,133)(H,101,134)(H,102,121)(H,103,126)(H,104,135)(H,105,117)(H,106,122)(H,107,125)(H,108,127)(H,109,130)(H,110,129)(H,111,128)(H,112,136)(H,113,137)
• InChI Key: SSUAIRQGSXHFLL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₂H₁₅₁N₂₃O₂₄
• Molecular Weight: 1963.30 g/mol
• Exact Mass: 1962.13023278 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -2.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.52%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.66%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.18%	82.69%
CHEMBL1914	P06276	Butyrylcholinesterase	95.29%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.25%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.25%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.57%	98.24%
CHEMBL2514	O95665	Neurotensin receptor 2	93.58%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	93.46%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.00%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.79%	91.11%
CHEMBL3837	P07711	Cathepsin L	92.66%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.64%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	92.32%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.03%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.69%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	90.88%	94.45%
CHEMBL2664	P23526	Adenosylhomocysteinase	89.92%	86.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.97%	100.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.96%	96.67%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.23%	93.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.98%	95.56%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.61%	89.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.12%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.08%	95.89%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.07%	98.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.96%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.63%	94.66%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.01%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.37%	94.45%
CHEMBL5028	O14672	ADAM10	84.32%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.41%	95.50%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.00%	88.42%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.29%	96.28%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.05%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.77%	95.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.73%	95.83%
CHEMBL249	P25103	Neurokinin 1 receptor	80.67%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.65%	98.75%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.35%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588062
• LOTUS: LTS0079749
• wikiData: Q104197617