Antibiotic rit-D 2214
| Internal ID | fa1bc575-bf64-4487-82f2-aa8facb2a06b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (2S,5R,6R)-6-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| SMILES (Canonical) | CC1(C(N2C(S1)C(C2=O)NC(=O)CSCC(C(=O)O)N)C(=O)O)C |
| SMILES (Isomeric) | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC[C@H](C(=O)O)N)C(=O)O)C |
| InChI | InChI=1S/C13H19N3O6S2/c1-13(2)8(12(21)22)16-9(18)7(10(16)24-13)15-6(17)4-23-3-5(14)11(19)20/h5,7-8,10H,3-4,14H2,1-2H3,(H,15,17)(H,19,20)(H,21,22)/t5-,7-,8+,10-/m1/s1 |
| InChI Key | QDOGMOKSFVXEIZ-PJGXCUNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H19N3O6S2 |
| Molecular Weight | 377.40 g/mol |
| Exact Mass | 377.07152768 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -1.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| Rit 2214 |
| 56448-19-2 |
| DTXSID30205001 |
| (2S,5R,6R)-6-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| (2S,5R,6R)-6-((2-((2S)-2-amino-2-carboxyethyl)sulfanylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid |
| RIT-2214 |
| RefChem:179504 |
| DTXCID90127492 |
| 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((((2-amino-2-carboxyethyl)thio)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2 alpha,5 alpha,6 beta(R*)))- |
| RIT-D 2214 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9392 | 93.92% |
| Caco-2 | - | 0.9433 | 94.33% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.7771 | 77.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8317 | 83.17% |
| P-glycoprotein inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein substrate | - | 0.7538 | 75.38% |
| CYP3A4 substrate | + | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.8924 | 89.24% |
| CYP2C9 inhibition | - | 0.9032 | 90.32% |
| CYP2C19 inhibition | - | 0.8759 | 87.59% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.8748 | 87.48% |
| CYP2C8 inhibition | - | 0.9567 | 95.67% |
| CYP inhibitory promiscuity | - | 0.9921 | 99.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6460 | 64.60% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9913 | 99.13% |
| Skin irritation | - | 0.7428 | 74.28% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7458 | 74.58% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7353 | 73.53% |
| skin sensitisation | - | 0.6660 | 66.60% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8424 | 84.24% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6090 | 60.90% |
| Acute Oral Toxicity (c) | IV | 0.4555 | 45.55% |
| Estrogen receptor binding | - | 0.5897 | 58.97% |
| Androgen receptor binding | - | 0.8031 | 80.31% |
| Thyroid receptor binding | - | 0.5090 | 50.90% |
| Glucocorticoid receptor binding | - | 0.5172 | 51.72% |
| Aromatase binding | - | 0.6667 | 66.67% |
| PPAR gamma | + | 0.5771 | 57.71% |
| Honey bee toxicity | - | 0.8691 | 86.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.4945 | 49.45% |
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 | 98.05% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.44% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.81% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.01% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.15% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.89% | 92.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.54% | 93.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 84.82% | 88.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.49% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.22% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.27% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.18% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 198349 |
| LOTUS | LTS0225573 |
| wikiData | Q76084846 |