cyclo[Ala-Gly-Pro-Tyr-aIle]

Details

• Internal ID: f23fe220-ef70-4e9c-80d2-1909e1528a55
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (6S,9S,12S,15S)-9-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)C
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)C
• InChI: InChI=1S/C25H35N5O6/c1-4-14(2)21-25(36)27-15(3)22(33)26-13-20(32)30-11-5-6-19(30)24(35)28-18(23(34)29-21)12-16-7-9-17(31)10-8-16/h7-10,14-15,18-19,21,31H,4-6,11-13H2,1-3H3,(H,26,33)(H,27,36)(H,28,35)(H,29,34)/t14-,15+,18+,19+,21+/m1/s1
• InChI Key: DXLCLVHVNXYTJQ-WTNBSONCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₅N₅O₆
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.25873385 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.20

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	99.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.91%	90.08%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	94.95%	96.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.04%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.99%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.92%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.16%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.22%	97.25%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	91.13%	99.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.06%	97.09%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	90.02%	94.36%
CHEMBL4616	Q92847	Ghrelin receptor	89.28%	92.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.87%	99.18%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	87.99%	95.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.99%	82.38%
CHEMBL1902	P62942	FK506-binding protein 1A	87.67%	97.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.63%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.41%	97.64%
CHEMBL226	P30542	Adenosine A1 receptor	85.22%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.71%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	83.07%	97.64%
CHEMBL1937	Q92769	Histone deacetylase 2	82.37%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.79%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.49%	93.10%
CHEMBL2535	P11166	Glucose transporter	81.29%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.89%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.58%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.28%	86.33%

Plants that contains it

• Pseudostellaria heterophylla

Cross-Links

• PubChem: 162907094
• LOTUS: LTS0204342
• wikiData: Q104991058