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ID: ALA3197182
Max Phase: Preclinical
Molecular Formula: C14H11BrFNO2
Molecular Weight: 324.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C/c1cc(Br)ccc1OCc1ccccc1F
Standard InChI: InChI=1S/C14H11BrFNO2/c15-12-5-6-14(11(7-12)8-17-18)19-9-10-3-1-2-4-13(10)16/h1-8,18H,9H2/b17-8+
Standard InChI Key: QCGSIZGEBQNDMH-CAOOACKPSA-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: 324.15 | Molecular Weight (Monoisotopic): 322.9957 | AlogP: 3.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.82 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.32 | CX Basic pKa: 1.11 | CX LogP: 4.17 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
