ID: ALA3219472
Chembl Id: CHEMBL3219472
PubChem CID: 58369811
Max Phase: Preclinical
Molecular Formula: C6H5BrO2
Molecular Weight: 189.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(Br)=C1\C=CC(=O)O1
Standard InChI: InChI=1S/C6H5BrO2/c1-4(7)5-2-3-6(8)9-5/h2-3H,1H3/b5-4-
Standard InChI Key: MYOJEXBRCGFCOU-PLNGDYQASA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 189.01 | Molecular Weight (Monoisotopic): 187.9473 | AlogP: 1.73 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.54 | Np Likeness Score: 1.37 |
| 1. Shetye GS, Singh N, Gao X, Bandyopadhyay D, Yan A, Luk Y. (2013) Structures and biofilm inhibition activities of brominated furanones for Escherichia coli and Pseudomonas aeruginosa, 4 (7): [10.1039/C3MD00059A] |
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