ID: ALA3684795
Chembl Id: CHEMBL3684795
PubChem CID: 24966467
Max Phase: Preclinical
Molecular Formula: C9H8F2N2O
Molecular Weight: 198.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=N[C@@H](c2cc(F)cc(F)c2)CO1
Standard InChI: InChI=1S/C9H8F2N2O/c10-6-1-5(2-7(11)3-6)8-4-14-9(12)13-8/h1-3,8H,4H2,(H2,12,13)/t8-/m1/s1
Standard InChI Key: MNZMVAGABNMKHX-MRVPVSSYSA-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: 198.17 | Molecular Weight (Monoisotopic): 198.0605 | AlogP: 1.35 | #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: 6.74 | CX LogP: 1.75 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -0.39 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
