ID: ALA13069
Max Phase: Preclinical
Molecular Formula: C12H15NO2
Molecular Weight: 205.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C=[N+]([O-])C(C)(C)C2
Standard InChI: InChI=1S/C12H15NO2/c1-12(2)7-9-5-4-6-11(15-3)10(9)8-13(12)14/h4-6,8H,7H2,1-3H3
Standard InChI Key: ZGQILBAMXJZVMH-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: 205.26 | Molecular Weight (Monoisotopic): 205.1103 | AlogP: 1.96 | #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: 1.11 | CX Basic pKa: | CX LogP: -0.92 | CX LogD: 1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 0.58 |
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):