(2S)-5-(diaminomethylideneazaniumyl)-2-(phenylmethoxycarbonylamino)pentanoate
| Internal ID | 7c0de7c3-ae40-4a41-b735-0f6362e119a6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | (2S)-5-(diaminomethylideneazaniumyl)-2-(phenylmethoxycarbonylamino)pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1 |
| InChI Key | SJSSFUMSAFMFNM-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20N4O4 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.14845513 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -2.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7307 | 73.07% |
| Caco-2 | - | 0.7127 | 71.27% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5878 | 58.78% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8080 | 80.80% |
| P-glycoprotein inhibitior | - | 0.8760 | 87.60% |
| P-glycoprotein substrate | - | 0.7743 | 77.43% |
| CYP3A4 substrate | + | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8436 | 84.36% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.8534 | 85.34% |
| CYP2C19 inhibition | - | 0.7922 | 79.22% |
| CYP2D6 inhibition | - | 0.8450 | 84.50% |
| CYP1A2 inhibition | - | 0.7228 | 72.28% |
| CYP2C8 inhibition | - | 0.7902 | 79.02% |
| CYP inhibitory promiscuity | - | 0.9299 | 92.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9840 | 98.40% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9075 | 90.75% |
| Ames mutagenesis | + | 0.5130 | 51.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4088 | 40.88% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5673 | 56.73% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8746 | 87.46% |
| Acute Oral Toxicity (c) | III | 0.5798 | 57.98% |
| Estrogen receptor binding | + | 0.6870 | 68.70% |
| Androgen receptor binding | - | 0.6383 | 63.83% |
| Thyroid receptor binding | - | 0.6301 | 63.01% |
| Glucocorticoid receptor binding | - | 0.5886 | 58.86% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | + | 0.5396 | 53.96% |
| Honey bee toxicity | - | 0.8177 | 81.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4556 | 45.56% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.76% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.47% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.49% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.35% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.96% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.34% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.29% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.44% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.25% | 86.33% |
| CHEMBL3761 | Q9HCG7 | Beta-glucosidase | 82.11% | 99.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 1549129 |
| NPASS | NPC311753 |
| ChEMBL | CHEMBL1423296 |