OXETORONE
ID: ALA3989752
Max Phase: Phase
Molecular Formula: C21H21NO2
Molecular Weight: 319.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCC=C1c2ccccc2OCc2c1oc1ccccc21
Standard InChI: InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3
Standard InChI Key: VZVRZTZPHOHSCK-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: Yes | 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: 319.40 | Molecular Weight (Monoisotopic): 319.1572 | AlogP: 4.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.61 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.76 | CX LogP: 3.92 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: 0.23 |
References
| 1. WHO Anatomical Therapeutic Chemical Classification, |
Source
Source(1):