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2-[2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-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-oxo-1-(2-oxopropylamino)but-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 42567a70-1de1-406c-b0f8-0c40fafe7bd1
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
IUPAC Name 2-[2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-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-oxo-1-(2-oxopropylamino)but-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(=O)C)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)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)NCC(=O)C)C8=NC(=CS8)C(=O)N[C@@H](C(=O)N1)[C@@H](C)O)[C@H](C)O)C(C)(C)O
InChI InChI=1S/C48H47N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-18,20-21,32-33,35,63-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9+/t20-,21+,32-,33+,35-/m1/s1
InChI Key QFPBQHRZGAWLEX-WFQACWFWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H47N13O10S6
Molecular Weight 1158.40 g/mol
Exact Mass 1157.18931179 g/mol
Topological Polar Surface Area (TPSA) 512.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 23
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[(12S,19S,26E,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-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-oxo-1-(2-oxopropylamino)but-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 (%)
Human Intestinal Absorption + 0.7157 71.57%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7132 71.32%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8344 83.44%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9772 97.72%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.8314 83.14%
CYP3A4 substrate + 0.7168 71.68%
CYP2C9 substrate - 0.5951 59.51%
CYP2D6 substrate - 0.8795 87.95%
CYP3A4 inhibition - 0.8266 82.66%
CYP2C9 inhibition - 0.6726 67.26%
CYP2C19 inhibition - 0.6663 66.63%
CYP2D6 inhibition - 0.9252 92.52%
CYP1A2 inhibition - 0.7765 77.65%
CYP2C8 inhibition + 0.7710 77.10%
CYP inhibitory promiscuity - 0.7163 71.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6082 60.82%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6484 64.84%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8244 82.44%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6242 62.42%
Acute Oral Toxicity (c) III 0.5717 57.17%
Estrogen receptor binding + 0.6968 69.68%
Androgen receptor binding + 0.7624 76.24%
Thyroid receptor binding + 0.7119 71.19%
Glucocorticoid receptor binding + 0.7079 70.79%
Aromatase binding + 0.6942 69.42%
PPAR gamma + 0.7729 77.29%
Honey bee toxicity - 0.7609 76.09%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8458 84.58%

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 98.60% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.87% 93.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.59% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 95.53% 89.63%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.44% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.67% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.31% 83.10%
CHEMBL3401 O75469 Pregnane X receptor 91.70% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.12% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.63% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.48% 92.88%
CHEMBL3384 Q16512 Protein kinase N1 90.26% 80.71%
CHEMBL221 P23219 Cyclooxygenase-1 89.77% 90.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.50% 85.11%
CHEMBL255 P29275 Adenosine A2b receptor 88.95% 98.59%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.88% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.66% 85.14%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 87.25% 88.81%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.18% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.02% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.27% 93.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.05% 92.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.49% 97.25%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.98% 98.05%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 82.92% 81.58%
CHEMBL1937 Q92769 Histone deacetylase 2 82.81% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.66% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.77% 96.39%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.64% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.58% 90.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.00% 96.67%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.79% 91.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.70% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.56% 89.67%

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 162897323
LOTUS LTS0142622
wikiData Q105219700