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N,5-dimethyl-2-[4-methyl-2-[4-methyl-2-[4-methyl-2-(4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-oxazole-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 824fd20e-875c-4d74-8b2b-df30fc05b347
Taxonomy Organoheterocyclic compounds > Azoles > Oxazoles > 2,4,5-trisubstituted oxazoles
IUPAC Name N,5-dimethyl-2-[4-methyl-2-[4-methyl-2-[4-methyl-2-(4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34N6O2S4/c1-13(2)17-28-23(5,10-34-17)19-30-25(7,12-36-19)21-31-24(6,11-37-21)20-29-22(4,9-35-20)18-27-15(14(3)33-18)16(32)26-8/h13H,9-12H2,1-8H3,(H,26,32)
InChI Key QQRRYMHITBHPAI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34N6O2S4
Molecular Weight 578.80 g/mol
Exact Mass 578.16260904 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N,5-dimethyl-2-[4-methyl-2-[4-methyl-2-[4-methyl-2-(4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl)-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-oxazole-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 + 0.9634 96.34%
Caco-2 - 0.8088 80.88%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6121 61.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9151 91.51%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5998 59.98%
P-glycoprotein inhibitior + 0.6587 65.87%
P-glycoprotein substrate - 0.6988 69.88%
CYP3A4 substrate + 0.5981 59.81%
CYP2C9 substrate - 0.6003 60.03%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.6053 60.53%
CYP2C19 inhibition - 0.5069 50.69%
CYP2D6 inhibition - 0.8904 89.04%
CYP1A2 inhibition - 0.5295 52.95%
CYP2C8 inhibition - 0.7780 77.80%
CYP inhibitory promiscuity + 0.5073 50.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6418 64.18%
Eye corrosion - 0.9769 97.69%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7733 77.33%
Skin corrosion - 0.8997 89.97%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3822 38.22%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.7209 72.09%
skin sensitisation - 0.7965 79.65%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5906 59.06%
Acute Oral Toxicity (c) III 0.5805 58.05%
Estrogen receptor binding + 0.6051 60.51%
Androgen receptor binding + 0.6551 65.51%
Thyroid receptor binding + 0.6441 64.41%
Glucocorticoid receptor binding + 0.5601 56.01%
Aromatase binding + 0.6209 62.09%
PPAR gamma + 0.6723 67.23%
Honey bee toxicity - 0.7429 74.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.5182 51.82%

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
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.78% 87.67%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.61% 85.30%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.84% 96.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.78% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 92.54% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.99% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.48% 99.23%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 87.61% 81.88%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 86.98% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.95% 96.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.41% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.22% 90.71%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.54% 81.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.28% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.05% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.40% 91.24%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.32% 95.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.09% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.78% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.16% 90.00%

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.
There are no matching plants.

Cross-Links

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PubChem 14728898
LOTUS LTS0267615
wikiData Q105226012