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ID: ALA258767
Max Phase: Preclinical
Molecular Formula: C18H16N2O3
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): AG-527
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
Standard InChI: InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m1/s1
Standard InChI Key: UMGQVUWXNOJOSJ-KMHUVPDISA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Nuclear factor NF-kappa-B p105 subunit 1459 Activities
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Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Cytochrome P450 2C19 29246 Activities
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Peripheral myelin protein 22 699 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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MAP kinase ERK2 25055 Activities
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Bloom syndrome protein 4248 Activities
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Guanine nucleotide-binding protein G(i) subunit alpha-1/Regulator of G-protein signaling 12 61 Activities
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Thrombopoietin 834 Activities
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Cellular tumor antigen p53 48468 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Geminin 128009 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Lysine-specific demethylase 4A 52245 Activities
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M-phase phosphoprotein 8 656 Activities
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Dopamine D1 receptor 9720 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Chromobox protein homolog 1 92434 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 1A2 26471 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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SH-SY5Y 11521 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Cerebroside-sulfatase 655 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Catechol O-methyltransferase 94 Activities
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Plasmodium falciparum 966862 Activities
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Saccharomyces cerevisiae 19171 Activities
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Ferritin light chain 43324 Activities
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Endonuclease 4 425 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Beta-lactamase AmpC 62480 Activities
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Large T antigen 1457 Activities
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6-phospho-1-fructokinase 7870 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 308.34 | Molecular Weight (Monoisotopic): 308.1161 | AlogP: 2.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.43 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -0.52 |
References
| 1. Lipson RS, Clarke SG.. (2007) S-adenosylmethionine-dependent protein methylation in mammalian cytosol via tyrphostin modification by catechol-O-methyltransferase., 282 (42): [PMID:17724020] [10.1074/jbc.m705456200] |
| 2. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB.. (2007) Chemical genetics reveals a complex functional ground state of neural stem cells., 3 (5): [PMID:17417631] [10.1038/nchembio873] |
| 3. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ.. (2009) Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum., 5 (10): [PMID:19734910] [10.1038/nchembio.215] |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
| 7. PubChem BioAssay data set, |
| 8. PubChem BioAssay data set, |
| 9. PubChem BioAssay data set, |
Source
Source(2):