ID: ALA3684826
Chembl Id: CHEMBL3684826
PubChem CID: 24963279
Max Phase: Preclinical
Molecular Formula: C13H17FN2O
Molecular Weight: 236.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C[C@H]1COC(N)=N1)c1ccccc1F
Standard InChI: InChI=1S/C13H17FN2O/c1-2-9(7-10-8-17-13(15)16-10)11-5-3-4-6-12(11)14/h3-6,9-10H,2,7-8H2,1H3,(H2,15,16)/t9?,10-/m0/s1
Standard InChI Key: GZWKCRUNYXAWGK-AXDSSHIGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 236.29 | Molecular Weight (Monoisotopic): 236.1325 | AlogP: 2.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.39 | CX LogP: 3.07 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: -0.28 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
