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ID: ALA2270125
Max Phase: Preclinical
Molecular Formula: C17H17NO
Molecular Weight: 251.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(Oc2ccccc2C#N)cc1
Standard InChI: InChI=1S/C17H17NO/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3
Standard InChI Key: XVYJCIOYMVTTTO-UHFFFAOYSA-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: 251.33 | Molecular Weight (Monoisotopic): 251.1310 | AlogP: 4.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.02 | 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: | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -1.23 |
References
| 1. Xu H, Jian KZ, Guan Q, Ye F, Lv M.. (2007) Antifungal activity of some diaryl ethers., 55 (12): [PMID:18057754] [10.1248/cpb.55.1755] |
