CID 73803691
| Internal ID | 21ce83ea-1069-424d-8dc4-7b8dea7186f1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | |
| SMILES (Canonical) | CN1C(=O)C2(CC3=C(C4(C2C5=CNC6=CC=CC=C65)C(=O)N(C(=O)N4C)C)NC7=CC=CC=C37)N(C1=N)C |
| SMILES (Isomeric) | CN1C(=O)C2(CC3=C(C4(C2C5=CNC6=CC=CC=C65)C(=O)N(C(=O)N4C)C)NC7=CC=CC=C37)N(C1=N)C |
| InChI | InChI=1S/C28H27N7O3/c1-32-23(36)27(34(3)25(32)29)13-17-15-9-6-8-12-20(15)31-22(17)28(24(37)33(2)26(38)35(28)4)21(27)18-14-30-19-11-7-5-10-16(18)19/h5-12,14,21,29-31H,13H2,1-4H3 |
| InChI Key | SWFJWDDITOQTPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H27N7O3 |
| Molecular Weight | 509.60 g/mol |
| Exact Mass | 509.21753775 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.6426 | 64.26% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6159 | 61.59% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.8665 | 86.65% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6998 | 69.98% |
| BSEP inhibitior | + | 0.6888 | 68.88% |
| P-glycoprotein inhibitior | + | 0.7526 | 75.26% |
| P-glycoprotein substrate | + | 0.5388 | 53.88% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.6996 | 69.96% |
| CYP3A4 inhibition | - | 0.6250 | 62.50% |
| CYP2C9 inhibition | - | 0.6855 | 68.55% |
| CYP2C19 inhibition | - | 0.6910 | 69.10% |
| CYP2D6 inhibition | - | 0.8864 | 88.64% |
| CYP1A2 inhibition | - | 0.8119 | 81.19% |
| CYP2C8 inhibition | - | 0.6180 | 61.80% |
| CYP inhibitory promiscuity | - | 0.9156 | 91.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9615 | 96.15% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6070 | 60.70% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | + | 0.7468 | 74.68% |
| Thyroid receptor binding | + | 0.6412 | 64.12% |
| Glucocorticoid receptor binding | + | 0.6604 | 66.04% |
| Aromatase binding | - | 0.4824 | 48.24% |
| PPAR gamma | + | 0.7311 | 73.11% |
| Honey bee toxicity | - | 0.8177 | 81.77% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8822 | 88.22% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.42% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 95.07% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.89% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.38% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.03% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.66% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.13% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.77% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.97% | 93.40% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.87% | 85.94% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 86.54% | 81.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.26% | 85.49% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.26% | 90.71% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.05% | 95.51% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.50% | 92.97% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.36% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.22% | 90.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.65% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.43% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.25% | 95.56% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.13% | 96.06% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.72% | 97.25% |
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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| PubChem | 73803691 |
| LOTUS | LTS0009813 |
| wikiData | Q105262627 |