2-amino-N-[2-[2-(1H-indol-3-yl)ethenylamino]-2-oxoethyl]benzamide
| Internal ID | 83908c27-ec4d-4dc2-a596-a2b78afc71be |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives |
| IUPAC Name | 2-amino-N-[2-[2-(1H-indol-3-yl)ethenylamino]-2-oxoethyl]benzamide |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)C=CNC(=O)CNC(=O)C3=CC=CC=C3N |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C=CNC(=O)CNC(=O)C3=CC=CC=C3N |
| InChI | InChI=1S/C19H18N4O2/c20-16-7-3-1-6-15(16)19(25)23-12-18(24)21-10-9-13-11-22-17-8-4-2-5-14(13)17/h1-11,22H,12,20H2,(H,21,24)(H,23,25) |
| InChI Key | DCQDGRBMXXRGIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18N4O2 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.14297583 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-amino-N-[2-[2-(1H-indol-3-yl)ethenylamino]-2-oxoethyl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-n-2-2-1h-indol-3-ylethenylamino-2-oxoethylbenzamide.jpg "2D Structure of 2-amino-N-[2-[2-(1H-indol-3-yl)ethenylamino]-2-oxoethyl]benzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.6985 | 69.85% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3784 | 37.84% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8268 | 82.68% |
| P-glycoprotein inhibitior | - | 0.7333 | 73.33% |
| P-glycoprotein substrate | - | 0.5389 | 53.89% |
| CYP3A4 substrate | + | 0.5451 | 54.51% |
| CYP2C9 substrate | - | 0.8049 | 80.49% |
| CYP2D6 substrate | - | 0.8282 | 82.82% |
| CYP3A4 inhibition | + | 0.5323 | 53.23% |
| CYP2C9 inhibition | + | 0.5226 | 52.26% |
| CYP2C19 inhibition | - | 0.5146 | 51.46% |
| CYP2D6 inhibition | - | 0.8233 | 82.33% |
| CYP1A2 inhibition | + | 0.7776 | 77.76% |
| CYP2C8 inhibition | - | 0.6169 | 61.69% |
| CYP inhibitory promiscuity | + | 0.8793 | 87.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5908 | 59.08% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9971 | 99.71% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4380 | 43.80% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7427 | 74.27% |
| skin sensitisation | - | 0.8843 | 88.43% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7251 | 72.51% |
| Acute Oral Toxicity (c) | III | 0.6469 | 64.69% |
| Estrogen receptor binding | + | 0.8252 | 82.52% |
| Androgen receptor binding | + | 0.7067 | 70.67% |
| Thyroid receptor binding | - | 0.7033 | 70.33% |
| Glucocorticoid receptor binding | + | 0.7607 | 76.07% |
| Aromatase binding | + | 0.6918 | 69.18% |
| PPAR gamma | + | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.5294 | 52.94% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.24% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.06% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.58% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.49% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.32% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.86% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.20% | 90.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.77% | 96.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.41% | 83.82% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.28% | 93.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.07% | 96.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.37% | 80.71% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 81.16% | 80.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.55% | 88.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.45% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85146314 |
| LOTUS | LTS0218136 |
| wikiData | Q105103650 |