N N N-trimethyl-YLVL(-2H)-H
| Internal ID | 1a62d217-21e6-458b-8afd-65e97a2d0b9d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)prop-2-enoate |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(=CC1=CN=CN1)C(=O)[O-])NC(=O)C(CC2=CC=C(C=C2)O)[N+](C)(C)C |
| SMILES (Isomeric) | CC(C)C[C@@H](C(=O)N/C(=C\C1=CN=CN1)/C(=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)[N+](C)(C)C |
| InChI | InChI=1S/C35H53N7O7/c1-20(2)14-26(31(44)40-28(35(48)49)17-24-18-36-19-37-24)39-34(47)30(22(5)6)41-32(45)27(15-21(3)4)38-33(46)29(42(7,8)9)16-23-10-12-25(43)13-11-23/h10-13,17-22,26-27,29-30H,14-16H2,1-9H3,(H6-,36,37,38,39,40,41,43,44,45,46,47,48,49)/b28-17-/t26-,27-,29?,30-/m0/s1 |
| InChI Key | RRQDLZNHFKNRNX-FVIBFJSKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H53N7O7 |
| Molecular Weight | 683.80 g/mol |
| Exact Mass | 683.40064706 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| 4862F |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6715 | 67.15% |
| Caco-2 | - | 0.8649 | 86.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.3962 | 39.62% |
| OATP2B1 inhibitior | + | 0.5724 | 57.24% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8445 | 84.45% |
| P-glycoprotein inhibitior | + | 0.7172 | 71.72% |
| P-glycoprotein substrate | + | 0.8343 | 83.43% |
| CYP3A4 substrate | + | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.8428 | 84.28% |
| CYP2C9 inhibition | - | 0.7943 | 79.43% |
| CYP2C19 inhibition | - | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.8748 | 87.48% |
| CYP1A2 inhibition | - | 0.7937 | 79.37% |
| CYP2C8 inhibition | + | 0.7149 | 71.49% |
| CYP inhibitory promiscuity | - | 0.9171 | 91.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7623 | 76.23% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.7699 | 76.99% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6275 | 62.75% |
| Acute Oral Toxicity (c) | III | 0.6004 | 60.04% |
| Estrogen receptor binding | + | 0.7535 | 75.35% |
| Androgen receptor binding | + | 0.7847 | 78.47% |
| Thyroid receptor binding | + | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | + | 0.6729 | 67.29% |
| Aromatase binding | + | 0.6196 | 61.96% |
| PPAR gamma | + | 0.7211 | 72.11% |
| Honey bee toxicity | - | 0.8217 | 82.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8878 | 88.78% |
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 | 99.50% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.12% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.96% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.79% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 96.54% | 92.29% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 95.43% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.80% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.00% | 93.56% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 93.20% | 91.23% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 93.10% | 92.80% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.97% | 91.38% |
| CHEMBL268 | P43235 | Cathepsin K | 91.51% | 96.85% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.12% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.77% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.07% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.66% | 90.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.40% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.86% | 93.10% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.10% | 85.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.05% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.34% | 98.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.91% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.09% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.07% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.23% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.56% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.19% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.47% | 97.28% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.14% | 83.10% |
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| PubChem | 71598433 |
| LOTUS | LTS0006959 |
| wikiData | Q105244298 |