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ID: ALA1581124
Max Phase: Preclinical
Molecular Formula: C10H9BrO4
Molecular Weight: 273.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2c(cc1Br)OCCCO2
Standard InChI: InChI=1S/C10H9BrO4/c11-7-5-9-8(4-6(7)10(12)13)14-2-1-3-15-9/h4-5H,1-3H2,(H,12,13)
Standard InChI Key: VOGWBWXJOWEAFT-UHFFFAOYSA-N
Associated Targets(Human)
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: 273.08 | Molecular Weight (Monoisotopic): 271.9684 | AlogP: 2.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.32 | CX Basic pKa: | CX LogP: 1.97 | CX LogD: -1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.85 | Np Likeness Score: -0.45 |
References
| 1. PubChem BioAssay data set, |
