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ID: ALA2419173
Max Phase: Preclinical
Molecular Formula: C16H16O2
Molecular Weight: 240.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCCc2cc3c(cc21)C(=O)C=CC3=O
Standard InChI: InChI=1S/C16H16O2/c1-16(2)7-3-4-10-8-11-12(9-13(10)16)15(18)6-5-14(11)17/h5-6,8-9H,3-4,7H2,1-2H3
Standard InChI Key: OQFGLBQQDUDRLO-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: 240.30 | Molecular Weight (Monoisotopic): 240.1150 | AlogP: 3.24 | #Rotatable Bonds: 0 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 1.24 |
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] |
