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ID: ALA3416178
Max Phase: Preclinical
Molecular Formula: C12H16O4
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC1=C(OC)C(=O)C=C(OC)C1=O
Standard InChI: InChI=1S/C12H16O4/c1-4-5-6-8-11(14)10(15-2)7-9(13)12(8)16-3/h7H,4-6H2,1-3H3
Standard InChI Key: ARBMMYGNKUVJDB-UHFFFAOYSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Arachidonate 12-lipoxygenase 3262 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Macrophage-expressed gene 1 protein 83 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: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 1.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: 2.17 |
References
| 1. Filosa R, Peduto A, Schaible AM, Krauth V, Weinigel C, Barz D, Petronzi C, Bruno F, Roviezzo F, Spaziano G, D'Agostino B, De Rosa M, Werz O.. (2015) Novel series of benzoquinones with high potency against 5-lipoxygenase in human polymorphonuclear leukocytes., 94 [PMID:25765759] [10.1016/j.ejmech.2015.02.042] |
Source
Source(1):