4-methyl-N-[5-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3-thiazol-2-yl]benzenesulfonamide

Details

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Internal ID d4aba42a-30cf-4a76-ae45-bb47adda6144
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzenesulfonamides
IUPAC Name 4-methyl-N-[5-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3-thiazol-2-yl]benzenesulfonamide
SMILES (Canonical) CC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=O)C(S2)CC3=CC=C(O3)C
SMILES (Isomeric) CC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=O)C(S2)CC3=CC=C(O3)C
InChI InChI=1S/C16H16N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-8,14H,9H2,1-2H3,(H,17,18,19)
InChI Key JYDCOVVHXIKASY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H16N2O4S2
Molecular Weight 364.40 g/mol
Exact Mass 364.05514934 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-methyl-N-[5-[(5-methylfuran-2-yl)methyl]-4-oxo-1,3-thiazol-2-yl]benzenesulfonamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6334 63.34%
Caco-2 - 0.5736 57.36%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.9202 92.02%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6098 60.98%
P-glycoprotein inhibitior - 0.7265 72.65%
P-glycoprotein substrate - 0.8101 81.01%
CYP3A4 substrate - 0.5168 51.68%
CYP2C9 substrate + 0.7076 70.76%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition + 0.7095 70.95%
CYP2C9 inhibition + 0.5293 52.93%
CYP2C19 inhibition + 0.5762 57.62%
CYP2D6 inhibition - 0.8953 89.53%
CYP1A2 inhibition - 0.8604 86.04%
CYP2C8 inhibition - 0.6193 61.93%
CYP inhibitory promiscuity + 0.7373 73.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.5805 58.05%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9847 98.47%
Skin irritation - 0.7565 75.65%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6694 66.94%
Micronuclear + 0.9700 97.00%
Hepatotoxicity + 0.7283 72.83%
skin sensitisation - 0.8411 84.11%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5170 51.70%
Acute Oral Toxicity (c) III 0.5929 59.29%
Estrogen receptor binding + 0.5475 54.75%
Androgen receptor binding - 0.6098 60.98%
Thyroid receptor binding - 0.6357 63.57%
Glucocorticoid receptor binding + 0.5719 57.19%
Aromatase binding + 0.5451 54.51%
PPAR gamma + 0.6052 60.52%
Honey bee toxicity - 0.8553 85.53%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9368 93.68%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.53% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 97.23% 94.73%
CHEMBL2581 P07339 Cathepsin D 95.48% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 95.00% 96.90%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.42% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.49% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.82% 81.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.58% 94.45%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.19% 87.67%
CHEMBL255 P29275 Adenosine A2b receptor 86.39% 98.59%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.27% 95.83%
CHEMBL1952 P04818 Thymidylate synthase 84.83% 93.53%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.07% 88.84%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.36% 96.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.04% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.20% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.87% 96.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax ginseng
Sanguinaria canadensis

Cross-Links

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PubChem 11963529
LOTUS LTS0143771
wikiData Q105136940