cyclo[Ala-Tyr-Asn-Phe-Gly-Leu]

Details

• Internal ID: 34db16e3-5167-48a2-baba-bbb865c244f5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(2S,5S,11S,14S,17S)-5-benzyl-17-[(4-hydroxyphenyl)methyl]-14-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
• SMILES (Canonical): CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(C)C)CC2=CC=CC=C2)CC(=O)N)CC3=CC=C(C=C3)O
• SMILES (Isomeric): C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC(C)C)CC2=CC=CC=C2)CC(=O)N)CC3=CC=C(C=C3)O
• InChI: InChI=1S/C33H43N7O8/c1-18(2)13-23-31(46)36-19(3)29(44)38-25(15-21-9-11-22(41)12-10-21)32(47)40-26(16-27(34)42)33(48)39-24(14-20-7-5-4-6-8-20)30(45)35-17-28(43)37-23/h4-12,18-19,23-26,41H,13-17H2,1-3H3,(H2,34,42)(H,35,45)(H,36,46)(H,37,43)(H,38,44)(H,39,48)(H,40,47)/t19-,23-,24-,25-,26-/m0/s1
• InChI Key: WBVXMGDUMBMSJF-YPOOPGCJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₃N₇O₈
• Molecular Weight: 665.70 g/mol
• Exact Mass: 665.31731136 g/mol
• Topological Polar Surface Area (TPSA): 238.00 Ų
• XlogP: 0.70

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	99.51%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.67%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.75%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.33%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.26%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.56%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.72%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.53%	97.64%
CHEMBL4071	P08311	Cathepsin G	86.82%	94.64%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.61%	90.93%
CHEMBL2535	P11166	Glucose transporter	86.07%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.86%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.02%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.60%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.22%	97.25%
CHEMBL1921	P47901	Vasopressin V1b receptor	82.48%	92.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.31%	91.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.08%	90.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.95%	97.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.94%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.94%	97.33%
CHEMBL4208	P20618	Proteasome component C5	80.33%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.25%	89.67%

Plants that contains it

• Dianthus superbus

Cross-Links

• PubChem: 100927169
• LOTUS: LTS0126943
• wikiData: Q105301106