Ac-Phe-D-Iva-Gln-Aib-Ile-Thr-Aib-Leu-Aib-Hyp-Gln-Aib-Hyp-Aib-Pro-Phe-Ser-OH

Details

• Internal ID: 092ee5f3-d98c-4f11-872e-0c702e21bbac
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,4R)-1-[2-[[(2S)-2-[[(2S,4R)-1-[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CC(CC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(C)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)O)O)O)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(CC5=CC=CC=C5)NC(=O)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N2C[C@@H](C[C@H]2C(=O)NC(C)(C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CO)C(=O)O)O)O)NC(=O)C(C)(C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@](C)(CC)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C
• InChI: InChI=1S/C89H137N19O25/c1-19-47(5)65(99-79(129)85(10,11)100-69(118)55(34-36-64(91)115)96-80(130)89(18,20-2)105-71(120)58(92-49(7)111)40-51-30-25-22-26-31-51)75(124)98-66(48(6)110)76(125)104-84(8,9)78(128)97-56(38-46(3)4)70(119)102-88(16,17)82(132)107-43-52(112)41-61(107)73(122)93-54(33-35-63(90)114)68(117)101-87(14,15)83(133)108-44-53(113)42-62(108)74(123)103-86(12,13)81(131)106-37-27-32-60(106)72(121)94-57(39-50-28-23-21-24-29-50)67(116)95-59(45-109)77(126)127/h21-26,28-31,46-48,52-62,65-66,109-110,112-113H,19-20,27,32-45H2,1-18H3,(H2,90,114)(H2,91,115)(H,92,111)(H,93,122)(H,94,121)(H,95,116)(H,96,130)(H,97,128)(H,98,124)(H,99,129)(H,100,118)(H,101,117)(H,102,119)(H,103,123)(H,104,125)(H,105,120)(H,126,127)/t47-,48+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,89+/m0/s1
• InChI Key: CAUFVUKRMWMYQC-CTQTVTFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₉H₁₃₇N₁₉O₂₅
• Molecular Weight: 1873.20 g/mol
• Exact Mass: 1872.00330093 g/mol
• Topological Polar Surface Area (TPSA): 673.00 Ų
• XlogP: -2.10

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	99.96%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.91%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	99.29%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.89%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.85%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.62%	98.94%
CHEMBL220	P22303	Acetylcholinesterase	98.42%	94.45%
CHEMBL4123	P30989	Neurotensin receptor 1	97.98%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	97.46%	97.14%
CHEMBL2514	O95665	Neurotensin receptor 2	97.44%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.43%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.73%	96.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.89%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	95.57%	95.38%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	95.20%	97.43%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.90%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.63%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.44%	97.23%
CHEMBL340	P08684	Cytochrome P450 3A4	93.38%	91.19%
CHEMBL4801	P29466	Caspase-1	91.39%	96.85%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.33%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.18%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.43%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.23%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.14%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.85%	93.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	89.47%	92.80%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.16%	88.42%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.54%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.55%	99.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	86.20%	93.33%
CHEMBL5028	O14672	ADAM10	85.89%	97.50%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.79%	96.37%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.20%	95.89%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.03%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	85.00%	98.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.65%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.16%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.00%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.48%	90.71%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	81.41%	95.52%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.69%	95.83%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.32%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	80.11%	98.10%

Plants that contains it

• Strychnos icaja

Cross-Links

• PubChem: 163058043
• LOTUS: LTS0252554
• wikiData: Q105362916