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ID: ALA1502394
Max Phase: Preclinical
Molecular Formula: C15H12O5
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2
Standard InChI: InChI=1S/C15H12O5/c16-10-6-3-7-11-12(10)14(18)13(17)8-4-1-2-5-9(8)15(14,19)20-11/h1-2,4-5,18-19H,3,6-7H2
Standard InChI Key: RQRSZYHVVUHFRF-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
Microtubule-associated protein tau 95507 Activities
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14-3-3 protein gamma 58 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Apoptotic protease-activating factor 1 1188 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 Activities
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Sentrin-specific protease 8 1687 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Tyrosyl-DNA phosphodiesterase 2 864 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Replicative DNA helicase 4206 Activities
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Plasmodium falciparum 966862 Activities
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Protein RecA 2211 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: 272.26 | Molecular Weight (Monoisotopic): 272.0685 | AlogP: 0.80 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.64 | CX Basic pKa: | CX LogP: 0.86 | CX LogD: 0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: 0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):