ID: ALA430100
Max Phase: Preclinical
Molecular Formula: C12H14FNO2
Molecular Weight: 223.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(F)c2c1CC(C)(C)[N+]([O-])=C2
Standard InChI: InChI=1S/C12H14FNO2/c1-12(2)6-8-9(7-14(12)15)10(13)4-5-11(8)16-3/h4-5,7H,6H2,1-3H3
Standard InChI Key: QXPWYDUWJNOBMK-UHFFFAOYSA-N
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: 223.25 | Molecular Weight (Monoisotopic): 223.1009 | AlogP: 2.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 35.30 | Molecular Species: ACID | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.25 | CX Basic pKa: | CX LogP: -0.77 | CX LogD: 1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.54 | Np Likeness Score: 0.14 |
References
| 1. Bernotas RC, Thomas CE, Carr AA, Nieduzak TR, Adams G, Ohlweiler DF, Hay DA. (1996) Synthesis and radical scavenging activity of 3,3-dialkyl-3,4-dihydro-isoquinoline 2-oxides, 6 (10): [10.1016/0960-894X(96)00181-3] |
Source
Source(1):