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ID: ALA2062275
Max Phase: Preclinical
Molecular Formula: C15H23NO9
Molecular Weight: 211.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C11H17NO3.C4H6O6/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;5-1(3(7)8)2(6)4(9)10/h3-5,7,11-15H,6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;/m0./s1
Standard InChI Key: LBOPECYONBDFEM-MERQFXBCSA-N
Associated Targets(Human)
Solute carrier family 22 member 1 646 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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Thyroid stimulating hormone receptor 29986 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Hypoxia-inducible factor 1 alpha 6027 Activities
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Peripheral myelin protein 22 699 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Bloom syndrome protein 4248 Activities
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Cellular tumor antigen p53 48468 Activities
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DNA polymerase beta 23632 Activities
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Cytochrome P450 3A4 53859 Activities
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M-phase phosphoprotein 8 656 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Endonuclease 4 425 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Muscarinic acetylcholine receptor M1 3437 Activities
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Nuclear receptor ROR-gamma 89407 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 211.26 | Molecular Weight (Monoisotopic): 211.1208 | AlogP: 1.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.81 | CX Basic pKa: 8.96 | CX LogP: 0.24 | CX LogD: -0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: 0.50 |
References
| 1. Ahlin G, Karlsson J, Pedersen JM, Gustavsson L, Larsson R, Matsson P, Norinder U, Bergström CA, Artursson P.. (2008) Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1., 51 (19): [PMID:18788725] [10.1021/jm8003152] |
| 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, |
Source
Source(2):