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ID: ALA2093009
Max Phase: Preclinical
Molecular Formula: C19H19NO
Molecular Weight: 277.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C/C=C/c1ccccc1)Cc1coc2ccccc12
Standard InChI: InChI=1S/C19H19NO/c1-20(13-7-10-16-8-3-2-4-9-16)14-17-15-21-19-12-6-5-11-18(17)19/h2-12,15H,13-14H2,1H3/b10-7+
Standard InChI Key: IOIQACBBCWWAAH-JXMROGBWSA-N
Associated Targets(non-human)
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: 277.37 | Molecular Weight (Monoisotopic): 277.1467 | AlogP: 4.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 16.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.33 | CX LogP: 4.41 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -0.33 |
References
| 1. Stütz A, Georgopoulos A, Granitzer W, Petranyi G, Berney D.. (1986) Synthesis and structure-activity relationships of naftifine-related allylamine antimycotics., 29 (1): [PMID:3510297] [10.1021/jm00151a019] |
