ID: ALA13172
Max Phase: Preclinical
Molecular Formula: C11H12FNO
Molecular Weight: 193.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2cc(F)ccc2C=[N+]1[O-]
Standard InChI: InChI=1S/C11H12FNO/c1-11(2)6-9-5-10(12)4-3-8(9)7-13(11)14/h3-5,7H,6H2,1-2H3
Standard InChI Key: WPNKCNQZYPYEBC-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: 193.22 | Molecular Weight (Monoisotopic): 193.0903 | AlogP: 2.09 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.07 | Molecular Species: ACID | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.42 | CX Basic pKa: | CX LogP: -0.62 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.46 | Np Likeness Score: -0.07 |
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):