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2-[2-[(12S,19R,26E,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide

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 ea1209df-e415-47f3-87b9-817ccdc38e70
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
IUPAC Name 2-[2-[(12S,19R,26E,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) CC=C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)NC(=CC)C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)OC)C(C)(C)O
SMILES (Isomeric) C/C=C/1\C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)[C@H](C)OC)C(C)(C)O
InChI InChI=1S/C49H51N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-22,33-34,36,63-64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10+/t20-,21+,22-,33-,34-,36-/m0/s1
InChI Key UJNDUGQLLYFVMS-VQTFYOPQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H51N13O10S6
Molecular Weight 1174.40 g/mol
Exact Mass 1173.22061192 g/mol
Topological Polar Surface Area (TPSA) 504.00 Ų
XlogP 3.70

Synonyms

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CHEBI:223939

2D Structure

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2D Structure of 2-[2-[(12S,19R,26E,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide

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 98.13% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.04% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.16% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.36% 89.34%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.53% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.52% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.42% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 90.17% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.02% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.74% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.63% 92.88%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.75% 83.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.30% 85.14%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 87.02% 92.95%
CHEMBL1937 Q92769 Histone deacetylase 2 86.01% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.80% 91.24%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 85.77% 81.58%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.71% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.51% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.78% 91.07%
CHEMBL255 P29275 Adenosine A2b receptor 84.35% 98.59%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.10% 85.11%
CHEMBL1801 P00747 Plasminogen 84.03% 92.44%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.83% 96.67%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.82% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.38% 97.25%
CHEMBL3384 Q16512 Protein kinase N1 82.82% 80.71%
CHEMBL230 P35354 Cyclooxygenase-2 81.70% 89.63%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.61% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.20% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.14% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.95% 89.67%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.76% 95.64%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.26% 97.53%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.15% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.09% 93.56%

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 139589172
LOTUS LTS0198362
wikiData Q105274050