Butanamide, N-(((1-carboxy-2-(3-hydroxyphenyl)ethyl)amino)carbonyl)methionyl-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N3-methyl-N3-((1,2,3,4-tetrahydro-8-hydroxy-3-isoquinolinyl)carbonyl)-D-2,3-diamino-
| Internal ID | 910750f2-c0bf-447c-95eb-e66b299e9a5d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | 2-[[(2S)-1-[[2-amino-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H48N8O12S/c1-20(45(2)33(52)27-16-22-7-5-9-29(49)25(22)18-41-27)32(40)35(54)47(19-24-17-30(50)36(59-24)46-12-10-31(51)44-39(46)58)34(53)26(11-13-60-3)42-38(57)43-28(37(55)56)15-21-6-4-8-23(48)14-21/h4-10,12,14,19-20,26-28,30,32,36,41,48-50H,11,13,15-18,40H2,1-3H3,(H,55,56)(H2,42,43,57)(H,44,51,58)/b24-19+/t20?,26-,27?,28?,30?,32?,36?/m0/s1 |
| InChI Key | ZZUYKUQLXZOTKJ-HZDUZTPTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H48N8O12S |
| Molecular Weight | 852.90 g/mol |
| Exact Mass | 852.31124017 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 15 |
| Butanamide, N-(((1-carboxy-2-(3-hydroxyphenyl)ethyl)amino)carbonyl)methionyl-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N3-methyl-N3-((1,2,3,4-tetrahydro-8-hydroxy-3-isoquinolinyl)carbonyl)-D-2,3-diamino- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7956 | 79.56% |
| Caco-2 | - | 0.8736 | 87.36% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.4570 | 45.70% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8311 | 83.11% |
| BSEP inhibitior | + | 0.9104 | 91.04% |
| P-glycoprotein inhibitior | + | 0.7459 | 74.59% |
| P-glycoprotein substrate | + | 0.8524 | 85.24% |
| CYP3A4 substrate | + | 0.7415 | 74.15% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8474 | 84.74% |
| CYP3A4 inhibition | - | 0.6434 | 64.34% |
| CYP2C9 inhibition | - | 0.7880 | 78.80% |
| CYP2C19 inhibition | - | 0.8407 | 84.07% |
| CYP2D6 inhibition | - | 0.8752 | 87.52% |
| CYP1A2 inhibition | - | 0.8060 | 80.60% |
| CYP2C8 inhibition | + | 0.7111 | 71.11% |
| CYP inhibitory promiscuity | - | 0.8893 | 88.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5659 | 56.59% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3591 | 35.91% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5846 | 58.46% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8672 | 86.72% |
| Acute Oral Toxicity (c) | III | 0.5823 | 58.23% |
| Estrogen receptor binding | + | 0.8443 | 84.43% |
| Androgen receptor binding | + | 0.7628 | 76.28% |
| Thyroid receptor binding | + | 0.5930 | 59.30% |
| Glucocorticoid receptor binding | + | 0.6144 | 61.44% |
| Aromatase binding | + | 0.6070 | 60.70% |
| PPAR gamma | + | 0.7878 | 78.78% |
| Honey bee toxicity | - | 0.6538 | 65.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8781 | 87.81% |
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 | 99.83% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.75% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.17% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.87% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.84% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.57% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.90% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.78% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.11% | 95.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.86% | 97.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.76% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.67% | 94.73% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.67% | 98.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.58% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.14% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.98% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.78% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.85% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.22% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.90% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.88% | 93.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.03% | 95.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.85% | 85.11% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.49% | 82.86% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.43% | 88.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.08% | 97.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.04% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.87% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.81% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.29% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.15% | 95.93% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.08% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3037824 |
| LOTUS | LTS0246480 |
| wikiData | Q105387103 |