ID: ALA3680156
Chembl Id: CHEMBL3680156
PubChem CID: 59323663
Max Phase: Preclinical
Molecular Formula: C13H12N2O
Molecular Weight: 212.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=N[C@@H](c2ccc3ccccc3c2)CO1
Standard InChI: InChI=1S/C13H12N2O/c14-13-15-12(8-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8H2,(H2,14,15)/t12-/m1/s1
Standard InChI Key: RJKZMEJDWXVKAC-GFCCVEGCSA-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: 212.25 | Molecular Weight (Monoisotopic): 212.0950 | AlogP: 2.23 | #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: 2.45 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: 0.15 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
