ID: ALA3680139
Chembl Id: CHEMBL3680139
PubChem CID: 59323725
Max Phase: Preclinical
Molecular Formula: C10H12N2O
Molecular Weight: 176.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1[C@@H]1COC(N)=N1
Standard InChI: InChI=1S/C10H12N2O/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-5,9H,6H2,1H3,(H2,11,12)/t9-/m0/s1
Standard InChI Key: BWXAYUSVBSUOTI-VIFPVBQESA-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: 176.22 | Molecular Weight (Monoisotopic): 176.0950 | AlogP: 1.38 | #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: 1.98 | CX LogD: 1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.70 | Np Likeness Score: -0.04 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
