ID: ALA12932
Max Phase: Preclinical
Molecular Formula: C14H17NO
Molecular Weight: 215.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][N+]1=Cc2ccccc2CC12CCCCC2
Standard InChI: InChI=1S/C14H17NO/c16-15-11-13-7-3-2-6-12(13)10-14(15)8-4-1-5-9-14/h2-3,6-7,11H,1,4-5,8-10H2
Standard InChI Key: QRNXRSXIOHLEPD-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: 215.30 | Molecular Weight (Monoisotopic): 215.1310 | AlogP: 2.87 | #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: 2.11 | CX Basic pKa: | CX LogP: 0.27 | CX LogD: 2.29 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: 0.38 |
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):