(2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid
| Internal ID | 37a3bbfc-a0c6-4354-9271-5cf2fdc9521a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19N5O5/c17-16(18)19-5-1-2-11(15(25)26)21-14(24)13(23)10-7-20-12-6-8(22)3-4-9(10)12/h3-4,6-7,11,20,22H,1-2,5H2,(H,21,24)(H,25,26)(H4,17,18,19)/t11-/m1/s1 |
| InChI Key | QVSCVARRYSXBKH-LLVKDONJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H19N5O5 |
| Molecular Weight | 361.35 g/mol |
| Exact Mass | 361.13861872 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| CHEMBL2208197 |
![2D Structure of (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/-leptoclinidamine-b.jpg "2D Structure of (2R)-5-(diaminomethylideneamino)-2-[[2-(6-hydroxy-1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7477 | 74.77% |
| Caco-2 | - | 0.8524 | 85.24% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5623 | 56.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.6609 | 66.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6305 | 63.05% |
| P-glycoprotein inhibitior | - | 0.8647 | 86.47% |
| P-glycoprotein substrate | + | 0.6267 | 62.67% |
| CYP3A4 substrate | + | 0.5527 | 55.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.9549 | 95.49% |
| CYP2C9 inhibition | - | 0.8726 | 87.26% |
| CYP2C19 inhibition | - | 0.8603 | 86.03% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.7523 | 75.23% |
| CYP2C8 inhibition | - | 0.5968 | 59.68% |
| CYP inhibitory promiscuity | - | 0.9654 | 96.54% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9819 | 98.19% |
| Skin irritation | - | 0.7869 | 78.69% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4659 | 46.59% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6257 | 62.57% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7225 | 72.25% |
| Acute Oral Toxicity (c) | III | 0.5757 | 57.57% |
| Estrogen receptor binding | + | 0.6756 | 67.56% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | + | 0.6585 | 65.85% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.6032 | 60.32% |
| Honey bee toxicity | - | 0.9072 | 90.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.7651 | 76.51% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.46% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.69% | 99.17% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 92.35% | 82.86% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.40% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.67% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.58% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.20% | 93.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.20% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.12% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.29% | 90.20% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.23% | 97.88% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.69% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.19% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71461523 |
| LOTUS | LTS0108546 |
| wikiData | Q105228868 |