ID: ALA3680164
Chembl Id: CHEMBL3680164
PubChem CID: 24967188
Max Phase: Preclinical
Molecular Formula: C12H16N2O
Molecular Weight: 204.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1CC[C@H]1COC(N)=N1
Standard InChI: InChI=1S/C12H16N2O/c1-9-4-2-3-5-10(9)6-7-11-8-15-12(13)14-11/h2-5,11H,6-8H2,1H3,(H2,13,14)/t11-/m0/s1
Standard InChI Key: BTIGDORNTJKLLS-NSHDSACASA-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: 204.27 | Molecular Weight (Monoisotopic): 204.1263 | AlogP: 1.64 | #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: 2.71 | CX LogD: 2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.81 | Np Likeness Score: 0.03 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
