2-L-Alanine-18-L-glutaminealamethicin I
| Internal ID | 86fded7b-128b-41ed-ba2d-bf3f23783e11 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-N-[1-[(2S)-1-[1-[2-[(2S)-1-[1-[(2S)-2-[N-[(2S)-1-[1-[1-[(2S)-1-[(2S)-1,5-dihydroxy-1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C90H149N23O24/c1-45(2)41-57(71(126)109-90(25,26)82(137)113-40-30-33-58(113)72(127)103-63(46(3)4)73(128)111-89(23,24)81(136)112-88(21,22)79(134)102-55(35-38-60(92)117)69(124)101-54(34-37-59(91)116)68(123)98-53(44-114)42-52-31-28-27-29-32-52)99-62(119)43-94-75(130)83(11,12)110-74(129)64(47(5)6)104-80(135)87(19,20)108-70(125)56(36-39-61(93)118)100-65(120)48(7)95-77(132)85(15,16)106-67(122)50(9)97-78(133)86(17,18)107-66(121)49(8)96-76(131)84(13,14)105-51(10)115/h27-29,31-32,45-50,53-58,63-64,114H,30,33-44H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,130)(H,95,132)(H,96,131)(H,97,133)(H,98,123)(H,99,119)(H,100,120)(H,101,124)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t48-,49-,50-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1 |
| InChI Key | NXYQVPDHTKILPP-WVFQXUQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C90H149N23O24 |
| Molecular Weight | 1937.30 g/mol |
| Exact Mass | 1936.11458271 g/mol |
| Topological Polar Surface Area (TPSA) | 792.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 13.68 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 54 |
| Gliodeliquescin A |
| 2-L-Alanine-18-L-glutaminealamethicin I |
| 97242-16-5 |
| Alamethicin I, 2-L-alanine-18-L-glutamine- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8998 | 89.98% |
| Caco-2 | - | 0.8557 | 85.57% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5105 | 51.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8303 | 83.03% |
| CYP3A4 substrate | + | 0.7280 | 72.80% |
| CYP2C9 substrate | + | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8277 | 82.77% |
| CYP3A4 inhibition | + | 0.5552 | 55.52% |
| CYP2C9 inhibition | - | 0.8649 | 86.49% |
| CYP2C19 inhibition | - | 0.6876 | 68.76% |
| CYP2D6 inhibition | - | 0.8025 | 80.25% |
| CYP1A2 inhibition | - | 0.9288 | 92.88% |
| CYP2C8 inhibition | + | 0.7520 | 75.20% |
| CYP inhibitory promiscuity | - | 0.8870 | 88.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6391 | 63.91% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7001 | 70.01% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | - | 0.8536 | 85.36% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9135 | 91.35% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | - | 0.5896 | 58.96% |
| Androgen receptor binding | + | 0.7667 | 76.67% |
| Thyroid receptor binding | + | 0.8135 | 81.35% |
| Glucocorticoid receptor binding | + | 0.8531 | 85.31% |
| Aromatase binding | + | 0.8070 | 80.70% |
| PPAR gamma | + | 0.7951 | 79.51% |
| Honey bee toxicity | - | 0.7182 | 71.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7378 | 73.78% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.79% | 96.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 98.15% | 87.16% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.13% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.77% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.77% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.88% | 97.25% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 93.46% | 98.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.78% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.25% | 98.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.55% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.41% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.76% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.67% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.15% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.90% | 97.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.27% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.48% | 93.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.90% | 97.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 85.54% | 93.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.18% | 97.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.97% | 97.64% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.87% | 95.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.12% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.90% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.49% | 98.10% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.82% | 96.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.87% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
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compound!
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| PubChem | 101288423 |
| LOTUS | LTS0155275 |
| wikiData | Q105187384 |