A-54145 A

Details

• Internal ID: f98d9ec9-256e-462c-acdb-e6862fbb3719
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-6-(2-carboxyethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C72H109N17O27/c1-9-35(4)54-72(114)116-37(6)55(86-69(110)56(58(100)60(75)101)87-64(105)43(24-26-52(96)97)82-65(106)44(28-38-31-76-40-20-15-14-19-39(38)40)79-48(91)22-13-11-10-12-18-34(2)3)70(111)89(7)33-50(93)78-36(5)61(102)84-46(30-53(98)99)67(108)81-41(21-16-17-27-73)62(103)88-57(59(115-8)71(112)113)68(109)77-32-49(92)80-45(29-47(74)90)66(107)83-42(63(104)85-54)23-25-51(94)95/h14-15,19-20,31,34-37,41-46,54-59,76,100H,9-13,16-18,21-30,32-33,73H2,1-8H3,(H2,74,90)(H2,75,101)(H,77,109)(H,78,93)(H,79,91)(H,80,92)(H,81,108)(H,82,106)(H,83,107)(H,84,102)(H,85,104)(H,86,110)(H,87,105)(H,88,103)(H,94,95)(H,96,97)(H,98,99)(H,112,113)/t35-,36-,37+,41+,42-,43+,44-,45+,46-,54-,55-,56-,57-,58+,59+/m0/s1
• InChI Key: SSLAXQGCYJCORX-VLTLAPJDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₁₀₉N₁₇O₂₇
• Molecular Weight: 1644.70 g/mol
• Exact Mass: 1643.76788127 g/mol
• Topological Polar Surface Area (TPSA): 702.00 Ų
• XlogP: -5.50

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	99.86%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.84%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.33%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.81%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.20%	99.17%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	96.69%	88.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.68%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	96.41%	90.20%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.48%	97.64%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.21%	96.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.74%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.61%	98.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.17%	97.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.66%	93.10%
CHEMBL4040	P28482	MAP kinase ERK2	93.22%	83.82%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.53%	91.81%
CHEMBL1937	Q92769	Histone deacetylase 2	92.31%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.24%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.23%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.74%	82.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.63%	96.90%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	91.46%	92.32%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.15%	95.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.11%	98.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.82%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.75%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.21%	90.08%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.56%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.37%	86.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.24%	95.56%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.78%	96.25%
CHEMBL333	P08253	Matrix metalloproteinase-2	87.27%	96.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.09%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.08%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.30%	93.99%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.24%	88.56%
CHEMBL1949	P62937	Cyclophilin A	85.64%	98.57%
CHEMBL4071	P08311	Cathepsin G	85.40%	94.64%
CHEMBL1781	P11387	DNA topoisomerase I	84.10%	97.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.05%	93.18%
CHEMBL2535	P11166	Glucose transporter	83.08%	98.75%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.89%	96.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.41%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.40%	97.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.23%	95.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.82%	95.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.79%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.73%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.04%	89.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.54%	94.66%
CHEMBL259	P32245	Melanocortin receptor 4	80.01%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132521886
• LOTUS: LTS0134604
• wikiData: Q105259755