cyclo[Asp(1)-N(1)Phe-Ile-Leu-Pro-Gly-Phe]

Details

• Internal ID: 0b35a459-d3c7-4de6-9671-d7d0493227ca
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S,5S,8S,14S,20S,23S)-2,20-dibenzyl-5-[(2S)-butan-2-yl]-8-(2-methylpropyl)-1,4,7,10,16,19,22-heptazatricyclo[21.2.1.010,14]hexacosane-3,6,9,15,18,21,25,26-octone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC3CC(=O)N(C3=O)C(C(=O)N1)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(C)C
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CC(=O)N(C3=O)[C@H](C(=O)N1)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(C)C
• InChI: InChI=1S/C41H53N7O8/c1-5-25(4)35-39(54)45-29(19-24(2)3)40(55)47-18-12-17-31(47)37(52)42-23-33(49)43-28(20-26-13-8-6-9-14-26)36(51)44-30-22-34(50)48(41(30)56)32(38(53)46-35)21-27-15-10-7-11-16-27/h6-11,13-16,24-25,28-32,35H,5,12,17-23H2,1-4H3,(H,42,52)(H,43,49)(H,44,51)(H,45,54)(H,46,53)/t25-,28-,29-,30-,31-,32-,35-/m0/s1
• InChI Key: UDQQAHUINNPVOR-YNVRUUDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₃N₇O₈
• Molecular Weight: 771.90 g/mol
• Exact Mass: 771.39556167 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 3.30

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	99.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.19%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.87%	97.64%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.87%	96.31%
CHEMBL3524	P56524	Histone deacetylase 4	94.56%	92.97%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.75%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.66%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.65%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	92.29%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.29%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	91.64%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.66%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.68%	82.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.61%	97.25%
CHEMBL4071	P08311	Cathepsin G	88.42%	94.64%
CHEMBL228	P31645	Serotonin transporter	88.36%	95.51%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.91%	93.00%
CHEMBL2443	P49862	Kallikrein 7	87.61%	94.00%
CHEMBL1902	P62942	FK506-binding protein 1A	87.57%	97.05%
CHEMBL3202	P48147	Prolyl endopeptidase	87.16%	90.65%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.60%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.49%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.98%	90.93%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.77%	91.76%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.43%	93.03%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.23%	92.67%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.63%	95.48%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.88%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.24%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	81.36%	94.75%
CHEMBL4616	Q92847	Ghrelin receptor	80.03%	92.00%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.00%	97.50%

Plants that contains it

• Gypsophila oldhamiana

Cross-Links

• PubChem: 163185870
• LOTUS: LTS0066675
• wikiData: Q105270489