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ID: ALA2332159
Max Phase: Preclinical
Molecular Formula: C16H11Br5O5
Molecular Weight: 682.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c(C)c(Br)c(Oc2c(Br)c(C)c(Br)c(O)c2Br)c(Br)c1O
Standard InChI: InChI=1S/C16H11Br5O5/c1-4-6(16(24)25-3)12(22)10(20)14(8(4)18)26-15-9(19)5(2)7(17)13(23)11(15)21/h22-23H,1-3H3
Standard InChI Key: PEXFIMIKFFUEMF-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudomonas putida 467 Activities
Vibrio parahaemolyticus 473 Activities
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Vibrio anguillarum 183 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 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: 682.78 | Molecular Weight (Monoisotopic): 677.6523 | AlogP: 7.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.10 | CX Basic pKa: | CX LogP: 8.39 | CX LogD: 6.96 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: 0.71 |
References
| 1. Chen M, Shao CL, Fu XM, Xu RF, Zheng JJ, Zhao DL, She ZG, Wang CY.. (2013) Bioactive indole alkaloids and phenyl ether derivatives from a marine-derived Aspergillus sp. Fungus., 76 (4): [PMID:23527875] [10.1021/np300707x] |
Source
Source(1):