2-(1,9,17-Triazahexacyclo[14.8.0.02,7.08,17.010,15.018,23]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino)benzoic acid
| Internal ID | 612346ff-13c7-4253-bb44-8a695f9f0d08 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines > Quinazolinamines |
| IUPAC Name | 2-(1,9,17-triazahexacyclo[14.8.0.02,7.08,17.010,15.018,23]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino)benzoic acid |
| SMILES (Canonical) | C1=CC=C2C(=C1)C3NC4=CC=CC=C4C5N3C6=CC=CC=C6C(N52)NC7=CC=CC=C7C(=O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C3NC4=CC=CC=C4C5N3C6=CC=CC=C6C(N52)NC7=CC=CC=C7C(=O)O |
| InChI | InChI=1S/C28H22N4O2/c33-28(34)18-10-2-6-14-22(18)30-26-20-12-4-8-16-24(20)31-25-19-11-3-7-15-23(19)32(26)27(31)17-9-1-5-13-21(17)29-25/h1-16,25-27,29-30H,(H,33,34) |
| InChI Key | RTBWNVRYMUXIBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H22N4O2 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.17427596 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(1,9,17-Triazahexacyclo[14.8.0.02,7.08,17.010,15.018,23]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino)benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5a564da0-8752-11ee-852f-9b00b42abdae.jpg "2D Structure of 2-(1,9,17-Triazahexacyclo[14.8.0.02,7.08,17.010,15.018,23]tetracosa-2,4,6,10,12,14,18,20,22-nonaen-24-ylamino)benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9440 | 94.40% |
| Caco-2 | - | 0.5382 | 53.82% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6136 | 61.36% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9155 | 91.55% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9083 | 90.83% |
| P-glycoprotein inhibitior | - | 0.4686 | 46.86% |
| P-glycoprotein substrate | - | 0.6865 | 68.65% |
| CYP3A4 substrate | - | 0.5346 | 53.46% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.9021 | 90.21% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.7735 | 77.35% |
| CYP2C19 inhibition | - | 0.7931 | 79.31% |
| CYP2D6 inhibition | - | 0.8224 | 82.24% |
| CYP1A2 inhibition | + | 0.5649 | 56.49% |
| CYP2C8 inhibition | + | 0.5106 | 51.06% |
| CYP inhibitory promiscuity | - | 0.6756 | 67.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9226 | 92.26% |
| Carcinogenicity (trinary) | Non-required | 0.6350 | 63.50% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.6548 | 65.48% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6106 | 61.06% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6077 | 60.77% |
| skin sensitisation | - | 0.9162 | 91.62% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4785 | 47.85% |
| Acute Oral Toxicity (c) | II | 0.3410 | 34.10% |
| Estrogen receptor binding | + | 0.7634 | 76.34% |
| Androgen receptor binding | + | 0.7539 | 75.39% |
| Thyroid receptor binding | + | 0.6290 | 62.90% |
| Glucocorticoid receptor binding | + | 0.7023 | 70.23% |
| Aromatase binding | + | 0.7046 | 70.46% |
| PPAR gamma | + | 0.8188 | 81.88% |
| Honey bee toxicity | - | 0.9205 | 92.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7253 | 72.53% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.09% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.52% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.93% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.40% | 98.75% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 85.94% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.73% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.87% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.64% | 90.17% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.43% | 85.83% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.53% | 89.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816337 |
| LOTUS | LTS0115848 |
| wikiData | Q104196911 |