ID: ALA3680140
Chembl Id: CHEMBL3680140
PubChem CID: 24871531
Max Phase: Preclinical
Molecular Formula: C14H14N2O
Molecular Weight: 226.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=N[C@@H](Cc2cccc3ccccc23)CO1
Standard InChI: InChI=1S/C14H14N2O/c15-14-16-12(9-17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9H2,(H2,15,16)/t12-/m0/s1
Standard InChI Key: PGUFHDMTDHNCRS-LBPRGKRZSA-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: 226.28 | Molecular Weight (Monoisotopic): 226.1106 | AlogP: 2.10 | #Rotatable Bonds: 2 |
| 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: 7.31 | CX LogP: 2.74 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -0.02 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
