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ID: ALA3211332
Max Phase: Preclinical
Molecular Formula: C14H15BrFNO
Molecular Weight: 312.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2F)C1
Standard InChI: InChI=1S/C14H15BrFNO/c1-14(2)7-10(6-11(18)8-14)17-13-4-3-9(15)5-12(13)16/h3-6,17H,7-8H2,1-2H3
Standard InChI Key: DKZVHEUAGPYLPQ-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: 312.18 | Molecular Weight (Monoisotopic): 311.0321 | AlogP: 4.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
