ID: ALA3684776
Chembl Id: CHEMBL3684776
PubChem CID: 24966824
Max Phase: Preclinical
Molecular Formula: C11H11F3N2O
Molecular Weight: 244.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(c2ccc(C(F)(F)F)cc2)COC(N)=N1
Standard InChI: InChI=1S/C11H11F3N2O/c1-10(6-17-9(15)16-10)7-2-4-8(5-3-7)11(12,13)14/h2-5H,6H2,1H3,(H2,15,16)/t10-/m1/s1
Standard InChI Key: LAPIJXRQTALRKV-SNVBAGLBSA-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: 244.22 | Molecular Weight (Monoisotopic): 244.0823 | AlogP: 2.27 | #Rotatable Bonds: 1 |
| 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: 6.50 | CX LogP: 2.62 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.35 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
