4-[6-(Hydroxymethyl)-9-methoxy-4-methyl-8-(methylamino)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]phenol
| Internal ID | 19e7b37e-01f6-4628-92c8-de3c70c4759d |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | 4-[6-(hydroxymethyl)-9-methoxy-4-methyl-8-(methylamino)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25N3O3/c1-20-16-8-13(11-23)15-9-22(2)10-17(21-18(15)19(16)25-3)12-4-6-14(24)7-5-12/h4-8,17,20-21,23-24H,9-11H2,1-3H3 |
| InChI Key | MAZVKSCDHSGJNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25N3O3 |
| Molecular Weight | 343.40 g/mol |
| Exact Mass | 343.18959167 g/mol |
| Topological Polar Surface Area (TPSA) | 77.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[6-(Hydroxymethyl)-9-methoxy-4-methyl-8-(methylamino)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/b06b8950-8549-11ee-8757-e5d090a73f79.jpg "2D Structure of 4-[6-(Hydroxymethyl)-9-methoxy-4-methyl-8-(methylamino)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]phenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9382 | 93.82% |
| Caco-2 | + | 0.7954 | 79.54% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.4561 | 45.61% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6288 | 62.88% |
| P-glycoprotein inhibitior | - | 0.7145 | 71.45% |
| P-glycoprotein substrate | + | 0.6894 | 68.94% |
| CYP3A4 substrate | + | 0.6146 | 61.46% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | + | 0.6202 | 62.02% |
| CYP3A4 inhibition | - | 0.7472 | 74.72% |
| CYP2C9 inhibition | - | 0.8381 | 83.81% |
| CYP2C19 inhibition | - | 0.6465 | 64.65% |
| CYP2D6 inhibition | - | 0.5056 | 50.56% |
| CYP1A2 inhibition | - | 0.6379 | 63.79% |
| CYP2C8 inhibition | - | 0.6071 | 60.71% |
| CYP inhibitory promiscuity | - | 0.6549 | 65.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6554 | 65.54% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9943 | 99.43% |
| Skin irritation | - | 0.7666 | 76.66% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8958 | 89.58% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5462 | 54.62% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8706 | 87.06% |
| Acute Oral Toxicity (c) | III | 0.6498 | 64.98% |
| Estrogen receptor binding | - | 0.4758 | 47.58% |
| Androgen receptor binding | + | 0.7463 | 74.63% |
| Thyroid receptor binding | + | 0.7203 | 72.03% |
| Glucocorticoid receptor binding | + | 0.6476 | 64.76% |
| Aromatase binding | + | 0.6327 | 63.27% |
| PPAR gamma | + | 0.6090 | 60.90% |
| Honey bee toxicity | - | 0.8567 | 85.67% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8198 | 81.98% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.60% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.43% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.94% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.67% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.32% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.72% | 91.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.83% | 90.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 85.97% | 88.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.84% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.60% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.93% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.19% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.34% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 23427585 |
| LOTUS | LTS0100005 |
| wikiData | Q105160593 |