(2S)-5-(diaminomethylideneamino)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
| Internal ID | 8bf45e57-6aa4-416c-b7c9-cffbfa7b20ff |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[(4-hydroxybenzoyl)amino]pentanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)NC(CCCN=C(N)N)C(=O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O |
| InChI | InChI=1S/C13H18N4O4/c14-13(15)16-7-1-2-10(12(20)21)17-11(19)8-3-5-9(18)6-4-8/h3-6,10,18H,1-2,7H2,(H,17,19)(H,20,21)(H4,14,15,16)/t10-/m0/s1 |
| InChI Key | OXFMZUXYRCDDRG-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H18N4O4 |
| Molecular Weight | 294.31 g/mol |
| Exact Mass | 294.13280507 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-5-(diaminomethylideneamino)-2-[(4-hydroxybenzoyl)amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-5-diaminomethylideneamino-2-4-hydroxybenzoylaminopentanoic-acid.jpg "2D Structure of (2S)-5-(diaminomethylideneamino)-2-[(4-hydroxybenzoyl)amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7436 | 74.36% |
| Caco-2 | - | 0.7347 | 73.47% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8459 | 84.59% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9494 | 94.94% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.5607 | 56.07% |
| CYP3A4 substrate | - | 0.5191 | 51.91% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.9172 | 91.72% |
| CYP2C19 inhibition | - | 0.8571 | 85.71% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.8501 | 85.01% |
| CYP2C8 inhibition | - | 0.7641 | 76.41% |
| CYP inhibitory promiscuity | - | 0.9908 | 99.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.6815 | 68.15% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | - | 0.7804 | 78.04% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6302 | 63.02% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6757 | 67.57% |
| skin sensitisation | - | 0.8387 | 83.87% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6657 | 66.57% |
| Acute Oral Toxicity (c) | III | 0.6313 | 63.13% |
| Estrogen receptor binding | + | 0.5825 | 58.25% |
| Androgen receptor binding | - | 0.5212 | 52.12% |
| Thyroid receptor binding | - | 0.6508 | 65.08% |
| Glucocorticoid receptor binding | + | 0.7017 | 70.17% |
| Aromatase binding | + | 0.6210 | 62.10% |
| PPAR gamma | + | 0.5505 | 55.05% |
| Honey bee toxicity | - | 0.9521 | 95.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.6057 | 60.57% |
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 | 96.38% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.37% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.76% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.50% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.40% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.05% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.16% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.86% | 100.00% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 83.34% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.08% | 95.56% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 82.44% | 81.58% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.83% | 82.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.23% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10780121 |
| LOTUS | LTS0128687 |
| wikiData | Q105202569 |