4-carbamoyl-6-hydroxy-2-methyl-7-[(2-sulfamoylacetyl)amino]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid
| Internal ID | 75684a41-ac9c-41df-84a7-2938c3adb0ef |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 4-carbamoyl-6-hydroxy-2-methyl-7-[(2-sulfamoylacetyl)amino]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid |
| SMILES (Canonical) | CN1CC2C(CC(C2(C(=O)O)NC(=O)CS(=O)(=O)N)O)C(=C1)C(=O)N |
| SMILES (Isomeric) | CN1CC2C(CC(C2(C(=O)O)NC(=O)CS(=O)(=O)N)O)C(=C1)C(=O)N |
| InChI | InChI=1S/C13H20N4O7S/c1-17-3-7(11(14)20)6-2-9(18)13(12(21)22,8(6)4-17)16-10(19)5-25(15,23)24/h3,6,8-9,18H,2,4-5H2,1H3,(H2,14,20)(H,16,19)(H,21,22)(H2,15,23,24) |
| InChI Key | VZRFZUPFQKSXPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20N4O7S |
| Molecular Weight | 376.39 g/mol |
| Exact Mass | 376.10527016 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -3.47 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| NSC636979 |
| 4-(Aminocarbonyl)-7-(((aminosulfonyl)acetyl)amino)-6-hydroxy-2-methyl-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid |
![2D Structure of 4-carbamoyl-6-hydroxy-2-methyl-7-[(2-sulfamoylacetyl)amino]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6f08dcb0-83e6-11ee-bc90-b5bd0a834626.jpg "2D Structure of 4-carbamoyl-6-hydroxy-2-methyl-7-[(2-sulfamoylacetyl)amino]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8417 | 84.17% |
| Caco-2 | - | 0.8276 | 82.76% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3829 | 38.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8892 | 88.92% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | - | 0.8500 | 85.00% |
| P-glycoprotein substrate | + | 0.6501 | 65.01% |
| CYP3A4 substrate | + | 0.5984 | 59.84% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.7984 | 79.84% |
| CYP3A4 inhibition | - | 0.9528 | 95.28% |
| CYP2C9 inhibition | - | 0.7521 | 75.21% |
| CYP2C19 inhibition | - | 0.7555 | 75.55% |
| CYP2D6 inhibition | - | 0.8832 | 88.32% |
| CYP1A2 inhibition | - | 0.7768 | 77.68% |
| CYP2C8 inhibition | - | 0.8926 | 89.26% |
| CYP inhibitory promiscuity | - | 0.9547 | 95.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.9892 | 98.92% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3975 | 39.75% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6265 | 62.65% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7509 | 75.09% |
| Acute Oral Toxicity (c) | III | 0.5669 | 56.69% |
| Estrogen receptor binding | + | 0.6031 | 60.31% |
| Androgen receptor binding | + | 0.5994 | 59.94% |
| Thyroid receptor binding | - | 0.5753 | 57.53% |
| Glucocorticoid receptor binding | + | 0.6319 | 63.19% |
| Aromatase binding | - | 0.6313 | 63.13% |
| PPAR gamma | + | 0.5759 | 57.59% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8558 | 85.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 89.44% | 96.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.40% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.23% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.65% | 85.14% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.36% | 98.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.31% | 93.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.26% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.01% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.02% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.65% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.12% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 367344 |
| LOTUS | LTS0029309 |
| wikiData | Q105299940 |