(2S,4S)-2-Amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid

Details

• Internal ID: ffc931e6-fd8a-471f-99ed-e19d40231cb8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2S,4S)-2-amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid
• SMILES (Canonical): CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C)C(=O)NCC(=O)O)C
• SMILES (Isomeric): CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C)C(=O)NCC(=O)O)C
• InChI: InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41)/t11-,12-,14-,19-,20+,21+,26+,44+/m0/s1
• InChI Key: BISPUFPESHDUKH-VJFFGYHASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₉N₅O₁₂S
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.23159287 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -7.80

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	99.70%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.89%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.53%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.73%	92.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.00%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.06%	96.95%
CHEMBL236	P41143	Delta opioid receptor	89.03%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.14%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.55%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.95%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.69%	89.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.90%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.46%	89.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.79%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.74%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.38%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.24%	99.15%
CHEMBL4208	P20618	Proteasome component C5	82.02%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.32%	96.90%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.04%	80.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.89%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10326862
• LOTUS: LTS0100223
• wikiData: Q104936745