ID: ALA3684775
Chembl Id: CHEMBL3684775
PubChem CID: 24967915
Max Phase: Preclinical
Molecular Formula: C12H12F4N2O2
Molecular Weight: 292.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=N[C@@H](CCc2ccc(F)c(OC(F)(F)F)c2)CO1
Standard InChI: InChI=1S/C12H12F4N2O2/c13-9-4-2-7(5-10(9)20-12(14,15)16)1-3-8-6-19-11(17)18-8/h2,4-5,8H,1,3,6H2,(H2,17,18)/t8-/m0/s1
Standard InChI Key: IXCSKTVDDIUWNI-QMMMGPOBSA-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: 292.23 | Molecular Weight (Monoisotopic): 292.0835 | AlogP: 2.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.40 | CX LogP: 3.77 | CX LogD: 3.47 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.47 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
