A-54145 F

Details

• Internal ID: 4f9b3892-38a2-4165-ab28-120ed3fe1064
• 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)-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-3-propan-2-yl-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/C71H107N17O27/c1-33(2)17-11-9-10-12-21-47(90)78-43(27-37-30-75-39-19-14-13-18-38(37)39)64(105)81-42(23-25-51(95)96)63(104)86-55(57(99)59(74)100)68(109)85-54-36(6)115-71(113)53(34(3)4)84-62(103)41(22-24-50(93)94)82-65(106)44(28-46(73)89)79-48(91)31-76-67(108)56(58(114-8)70(111)112)87-61(102)40(20-15-16-26-72)80-66(107)45(29-52(97)98)83-60(101)35(5)77-49(92)32-88(7)69(54)110/h13-14,18-19,30,33-36,40-45,53-58,75,99H,9-12,15-17,20-29,31-32,72H2,1-8H3,(H2,73,89)(H2,74,100)(H,76,108)(H,77,92)(H,78,90)(H,79,91)(H,80,107)(H,81,105)(H,82,106)(H,83,101)(H,84,103)(H,85,109)(H,86,104)(H,87,102)(H,93,94)(H,95,96)(H,97,98)(H,111,112)/t35-,36+,40+,41-,42+,43-,44+,45-,53-,54-,55-,56-,57+,58+/m0/s1
• InChI Key: AOLCXKLFRNFESX-VIPSXSIDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₁₀₇N₁₇O₂₇
• Molecular Weight: 1630.70 g/mol
• Exact Mass: 1629.75223121 g/mol
• Topological Polar Surface Area (TPSA): 702.00 Ų
• XlogP: -5.80

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	99.82%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.82%	91.11%
CHEMBL3837	P07711	Cathepsin L	99.81%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.45%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.28%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.22%	99.17%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.05%	88.42%
CHEMBL1255126	O15151	Protein Mdm4	96.95%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.90%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	96.60%	83.82%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.71%	96.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.90%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.55%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.97%	98.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.90%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.80%	93.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.73%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	92.80%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.58%	93.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	92.20%	92.32%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.87%	98.33%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.85%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.49%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.04%	95.00%
CHEMBL1949	P62937	Cyclophilin A	90.78%	98.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.58%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.47%	96.90%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.94%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.65%	82.38%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	89.43%	96.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.03%	91.81%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.96%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.30%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.08%	89.50%
CHEMBL4581	P52732	Kinesin-like protein 1	87.84%	93.18%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.59%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.07%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.95%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.08%	99.15%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.00%	82.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.33%	95.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.30%	96.28%
CHEMBL2535	P11166	Glucose transporter	82.13%	98.75%
CHEMBL1781	P11387	DNA topoisomerase I	82.11%	97.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.72%	97.23%
CHEMBL259	P32245	Melanocortin receptor 4	81.59%	95.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.47%	96.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.46%	96.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.11%	89.00%
CHEMBL4071	P08311	Cathepsin G	80.97%	94.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.70%	100.00%
CHEMBL5028	O14672	ADAM10	80.59%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.17%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132521891
• LOTUS: LTS0111264
• wikiData: Q104915759