ID: ALA274908
Max Phase: Preclinical
Molecular Formula: C14H16ClNO
Molecular Weight: 249.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][N+]1=Cc2cc(Cl)ccc2CC12CCCCC2
Standard InChI: InChI=1S/C14H16ClNO/c15-13-5-4-11-9-14(6-2-1-3-7-14)16(17)10-12(11)8-13/h4-5,8,10H,1-3,6-7,9H2
Standard InChI Key: KYFIGHHKMVEDPA-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: 249.74 | Molecular Weight (Monoisotopic): 249.0920 | AlogP: 3.53 | #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: 1.23 | CX Basic pKa: | CX LogP: 0.87 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.51 | Np Likeness Score: 0.05 |
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):