N-[1-[[1-[[5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-(2,3-dihydroxypropanoylamino)-5-(4-hydroxyphenyl)pentanamide

Details

• Internal ID: 453726cc-e983-4629-9127-075c9268ff23
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[1-[[1-[[5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-(2,3-dihydroxypropanoylamino)-5-(4-hydroxyphenyl)pentanamide
• InChI: InChI=1S/C56H82ClN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)
• InChI Key: DDRDKAKGHUYAPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂ClN₉O₁₇
• Molecular Weight: 1188.80 g/mol
• Exact Mass: 1187.5517199 g/mol
• Topological Polar Surface Area (TPSA): 392.00 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	99.94%	98.95%
CHEMBL4072	P07858	Cathepsin B	99.90%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.31%	94.45%
CHEMBL3837	P07711	Cathepsin L	99.25%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	98.70%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	97.93%	85.00%
CHEMBL226	P30542	Adenosine A1 receptor	97.90%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.74%	90.08%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	96.96%	95.34%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.70%	98.05%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.03%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.01%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.82%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.51%	94.66%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.41%	96.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.19%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.84%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.47%	97.14%
CHEMBL236	P41143	Delta opioid receptor	92.04%	99.35%
CHEMBL2000	P03952	Plasma kallikrein	91.92%	93.92%
CHEMBL1937	Q92769	Histone deacetylase 2	91.87%	94.75%
CHEMBL1949	P62937	Cyclophilin A	91.43%	98.57%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.43%	96.31%
CHEMBL340	P08684	Cytochrome P450 3A4	91.40%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.18%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.02%	92.88%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.69%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.54%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.43%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.29%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.20%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.41%	97.23%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	89.35%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.04%	99.15%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.02%	89.67%
CHEMBL206	P03372	Estrogen receptor alpha	88.83%	97.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.43%	89.50%
CHEMBL2514	O95665	Neurotensin receptor 2	87.44%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.94%	85.11%
CHEMBL255	P29275	Adenosine A2b receptor	86.55%	98.59%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.36%	98.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.92%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.32%	96.47%
CHEMBL283	P08254	Matrix metalloproteinase 3	85.14%	97.29%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.36%	96.37%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.26%	95.50%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	84.04%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.97%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.96%	86.92%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	83.82%	96.00%
CHEMBL242	Q92731	Estrogen receptor beta	83.75%	98.35%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.12%	93.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.84%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.16%	96.69%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.14%	88.42%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.84%	92.32%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.87%	97.64%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.49%	95.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.16%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73237113
• LOTUS: LTS0074839
• wikiData: Q103818296