ID: ALA3684767
Chembl Id: CHEMBL3684767
PubChem CID: 24967553
Max Phase: Preclinical
Molecular Formula: C12H12F4N2O
Molecular Weight: 276.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)CO1
Standard InChI: InChI=1S/C12H12F4N2O/c13-10-5-7(2-4-9(10)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: ZIKNHABPCOQEGE-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: 276.23 | Molecular Weight (Monoisotopic): 276.0886 | AlogP: 2.49 | #Rotatable Bonds: 3 |
| 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: 7.40 | CX LogP: 3.22 | CX LogD: 2.92 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.27 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
