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ID: ALA1476854
Max Phase: Preclinical
Molecular Formula: C16H21FN2O3
Molecular Weight: 308.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)N1CCOCC1)NCCc1ccc(F)cc1
Standard InChI: InChI=1S/C16H21FN2O3/c17-14-3-1-13(2-4-14)7-8-18-15(20)5-6-16(21)19-9-11-22-12-10-19/h1-4H,5-12H2,(H,18,20)
Standard InChI Key: AFFJSLKSDZCMNA-UHFFFAOYSA-N
Associated Targets(Human)
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: 308.35 | Molecular Weight (Monoisotopic): 308.1536 | AlogP: 1.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.69 |
References
| 1. PubChem BioAssay data set, |
