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4,7-Dimethyl-18-(2-methylsulfinylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

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 6a1fcc8d-eec8-4c0c-803c-aed55457ca7d
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles
IUPAC Name 4,7-dimethyl-18-(2-methylsulfinylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILES (Canonical) CC1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)CCS(=O)C
SMILES (Isomeric) CC1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)CCS(=O)C
InChI InChI=1S/C20H22N6O5S3/c1-9-19-26-15(10(2)31-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-34(3)30)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)
InChI Key ILKYNUWKOMIMLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H22N6O5S3
Molecular Weight 522.60 g/mol
Exact Mass 522.08138134 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,7-Dimethyl-18-(2-methylsulfinylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

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
CHEMBL2243 O00519 Anandamide amidohydrolase 94.01% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.52% 94.00%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.52% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.58% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.23% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.12% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 86.51% 94.73%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.11% 88.84%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.06% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.66% 94.75%
CHEMBL2147 P11309 Serine/threonine-protein kinase PIM1 85.27% 97.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.23% 96.39%
CHEMBL2916 O14746 Telomerase reverse transcriptase 85.04% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.88% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 84.01% 98.59%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.40% 93.10%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.36% 89.34%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.60% 96.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.57% 91.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.12% 90.08%
CHEMBL3384 Q16512 Protein kinase N1 81.11% 80.71%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.84% 86.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.67% 97.09%
CHEMBL2828 P48730 Casein kinase I delta 80.64% 93.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.39% 88.56%

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 73309016
LOTUS LTS0114788
wikiData Q104168899