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Aeruginazole DA1274

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1fccbd01-c8e4-4cab-9f9c-8ebe8132c20b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(4S,11S,14R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide
SMILES (Canonical) CCC(C)C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)NC(C4=NC(=CS4)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(=O)N)CC7=CC=C(C=C7)O)CC(C)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N[C@@H](C4=NC(=CS4)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(=O)N)CC7=CC=C(C=C7)O)CC(C)C
InChI InChI=1S/C60H70N14O12S3/c1-5-33(4)51-60-73-45(31-89-60)57(86)69-41(20-32(2)3)58-72-44(30-88-58)56(85)68-39(23-36-16-18-37(75)19-17-36)54(83)70-42(24-46(61)76)59-71-43(29-87-59)52(81)65-27-49(79)63-25-47(77)62-26-48(78)64-28-50(80)66-38(21-34-12-8-6-9-13-34)53(82)67-40(55(84)74-51)22-35-14-10-7-11-15-35/h6-19,29-33,38-42,51,75H,5,20-28H2,1-4H3,(H2,61,76)(H,62,77)(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,67,82)(H,68,85)(H,69,86)(H,70,83)(H,74,84)/t33-,38-,39-,40-,41-,42+,51-/m0/s1
InChI Key CPDCBBBFMXRHPP-IKUZVGDBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H70N14O12S3
Molecular Weight 1275.50 g/mol
Exact Mass 1274.44597724 g/mol
Topological Polar Surface Area (TPSA) 478.00 Ų
XlogP 3.90

Synonyms

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2-[(4S,11S,14R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide
2-((4S,11S,14R,33S,36S,39S)-33,36-dibenzyl-39-((2S)-butan-2-yl)-11-((4-hydroxyphenyl)methyl)-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo(38.2.1.15,8.115,18)pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl)acetamide
RefChem:109877
2-((12Z,52Z,122Z,4S,8S,11R,27S,30S,33S)-27,30-dibenzyl-33-((S)-sec-butyl)-8-(4-hydroxybenzyl)-4-isobutyl-2,6,9,13,16,19,22,25,28,31-decaoxo-3,7,10,14,17,20,23,26,29,32-decaaza-1(4,2),5,12(2,4)-trithiazolacyclotritriacontaphane-11-yl)acetamide
CHEBI:204869
DTXSID601046895

2D Structure

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2D Structure of Aeruginazole DA1274

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.41% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.72% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.57% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.31% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.02% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.66% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.10% 97.64%
CHEMBL4071 P08311 Cathepsin G 91.50% 94.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.83% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.53% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.00% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.10% 93.03%
CHEMBL4447 Q9Y337 Kallikrein 5 87.14% 87.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.99% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.84% 90.08%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.28% 83.10%
CHEMBL2535 P11166 Glucose transporter 85.01% 98.75%
CHEMBL3891 P07384 Calpain 1 84.50% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.14% 99.23%
CHEMBL268 P43235 Cathepsin K 83.13% 96.85%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.56% 85.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.53% 89.44%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.41% 94.62%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.21% 82.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.82% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.63% 89.67%
CHEMBL3384 Q16512 Protein kinase N1 81.57% 80.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.90% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.82% 95.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.72% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.60% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 57328241
LOTUS LTS0131831
wikiData Q77420601