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ID: ALA1417963
Max Phase: Preclinical
Molecular Formula: C13H9FO3
Molecular Weight: 232.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccc(O)c(F)c2)cc1
Standard InChI: InChI=1S/C13H9FO3/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7,15H,(H,16,17)
Standard InChI Key: WHAOIFHFUMILMM-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
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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Nuclear factor erythroid 2-related factor 2 95332 Activities
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DNA polymerase iota 116820 Activities
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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Trypsin 394 Activities
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CAAX prenyl protease 2 349 Activities
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Large T antigen 1457 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 232.21 | Molecular Weight (Monoisotopic): 232.0536 | AlogP: 2.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 3.12 | CX LogD: -0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):