4-methyl-2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-[(4R)-4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-thiazole
| Internal ID | 3d506efc-3cdc-47a9-afaf-9132767a2b6a |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | 4-methyl-2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-[(4R)-4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-thiazole |
| SMILES (Canonical) | CC1=CSC(=N1)C2(CSC(=N2)C3(CSC(=N3)C4(CSC(=N4)C(C)C)C)C)C |
| SMILES (Isomeric) | CC1=CSC(=N1)[C@@]2(CSC(=N2)[C@]3(CSC(=N3)[C@]4(CSC(=N4)C(C)C)C)C)C |
| InChI | InChI=1S/C19H26N4S4/c1-11(2)13-21-18(5,8-25-13)15-23-19(6,10-27-15)16-22-17(4,9-26-16)14-20-12(3)7-24-14/h7,11H,8-10H2,1-6H3/t17-,18+,19+/m0/s1 |
| InChI Key | GNDQYOUFXKOCAJ-IPMKNSEASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26N4S4 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.10403154 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-methyl-2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-[(4R)-4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-thiazole](https://plantaedb.com/storage/docs/compounds/2023/11/39452580-8530-11ee-8371-e5461edb175f.jpg "2D Structure of 4-methyl-2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-[(4R)-4-methyl-2-propan-2-yl-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-thiazole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | - | 0.6868 | 68.68% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4231 | 42.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9313 | 93.13% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6996 | 69.96% |
| P-glycoprotein inhibitior | - | 0.6245 | 62.45% |
| P-glycoprotein substrate | - | 0.7807 | 78.07% |
| CYP3A4 substrate | - | 0.5052 | 50.52% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.8895 | 88.95% |
| CYP2C9 inhibition | - | 0.7618 | 76.18% |
| CYP2C19 inhibition | - | 0.6195 | 61.95% |
| CYP2D6 inhibition | - | 0.8191 | 81.91% |
| CYP1A2 inhibition | - | 0.6175 | 61.75% |
| CYP2C8 inhibition | - | 0.8545 | 85.45% |
| CYP inhibitory promiscuity | - | 0.5448 | 54.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5560 | 55.60% |
| Eye corrosion | - | 0.9322 | 93.22% |
| Eye irritation | - | 0.8861 | 88.61% |
| Skin irritation | - | 0.6789 | 67.89% |
| Skin corrosion | - | 0.6963 | 69.63% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4707 | 47.07% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7584 | 75.84% |
| skin sensitisation | - | 0.7538 | 75.38% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4812 | 48.12% |
| Acute Oral Toxicity (c) | III | 0.6233 | 62.33% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.5877 | 58.77% |
| Thyroid receptor binding | + | 0.7781 | 77.81% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5826 | 58.26% |
| PPAR gamma | + | 0.7193 | 71.93% |
| Honey bee toxicity | - | 0.8311 | 83.11% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8284 | 82.84% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.11% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.91% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.38% | 85.30% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.75% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.40% | 95.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.22% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.69% | 95.56% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 82.97% | 96.42% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.41% | 85.49% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.40% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.34% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.94% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.58% | 96.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.51% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163092023 |
| LOTUS | LTS0142706 |
| wikiData | Q105012344 |