The store will not work correctly when cookies are disabled.
ID: ALA2419169
Max Phase: Preclinical
Molecular Formula: C16H16Br2O2
Molecular Weight: 400.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCCc1ccc2c(c1)C(=O)C(Br)=C(Br)C2=O
Standard InChI: InChI=1S/C16H16Br2O2/c1-9(2)4-3-5-10-6-7-11-12(8-10)16(20)14(18)13(17)15(11)19/h6-9H,3-5H2,1-2H3
Standard InChI Key: ACQWRQBUILGGSF-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: 400.11 | Molecular Weight (Monoisotopic): 397.9517 | AlogP: 5.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.14 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: 0.60 |
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] |
