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ID: ALA1403346
Max Phase: Preclinical
Molecular Formula: C12H17BrN2O2
Molecular Weight: 221.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)C[n+]1ccc(C(N)=O)cc1.[Br-]
Standard InChI: InChI=1S/C12H16N2O2.BrH/c1-12(2,3)10(15)8-14-6-4-9(5-7-14)11(13)16;/h4-7H,8H2,1-3H3,(H-,13,16);1H
Standard InChI Key: PQOSSDQMOUDOHI-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: 221.28 | Molecular Weight (Monoisotopic): 221.1285 | AlogP: 0.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.34 | CX Basic pKa: | CX LogP: -2.73 | CX LogD: -2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -0.73 |
References
| 1. PubChem BioAssay data set, |
