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ID: ALA2419161
Max Phase: Preclinical
Molecular Formula: C20H24O4
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC1=C(OCC)C(=O)c2cc3c(cc2C1=O)CCCC3(C)C
Standard InChI: InChI=1S/C20H24O4/c1-5-23-18-16(21)13-10-12-8-7-9-20(3,4)15(12)11-14(13)17(22)19(18)24-6-2/h10-11H,5-9H2,1-4H3
Standard InChI Key: UWAOFISELDUZCC-UHFFFAOYSA-N
Associated Targets(non-human)
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: 328.41 | Molecular Weight (Monoisotopic): 328.1675 | AlogP: 3.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.60 | Molecular Species: | 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: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: 0.74 |
References
| 1. Castro MÁ, Gamito AM, Tangarife-Castaño V, Zapata B, Miguel del Corral JM, Mesa-Arango AC, Betancur-Galvis L, San Feliciano A.. (2013) Synthesis and antifungal activity of terpenyl-1,4-naphthoquinone and 1,4-anthracenedione derivatives., 67 [PMID:23831506] [10.1016/j.ejmech.2013.06.018] |
