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ID: ALA90249
Max Phase: Preclinical
Molecular Formula: C7H7BrO3
Molecular Weight: 219.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)c(O)c1O
Standard InChI: InChI=1S/C7H7BrO3/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,9-10H,1H3
Standard InChI Key: FRPLUCSOQCYPPX-UHFFFAOYSA-N
Associated Targets(non-human)
Stenotrophomonas maltophilia 1743 Activities
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Neisseria gonorrhoeae 1461 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: 219.03 | Molecular Weight (Monoisotopic): 217.9579 | AlogP: 1.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.34 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.93 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.71 | Np Likeness Score: 0.75 |
References
| 1. Pettit GR, Grealish MP, Herald DL, Boyd MR, Hamel E, Pettit RK.. (2000) Antineoplastic agents. 443. Synthesis of the cancer cell growth inhibitor hydroxyphenstatin and its sodium diphosphate prodrug., 43 (14): [PMID:10893310] [10.1021/jm000045a] |
Source
Source(1):