ID: ALA3684838
Chembl Id: CHEMBL3684838
PubChem CID: 59323673
Max Phase: Preclinical
Molecular Formula: C9H9BrN2O
Molecular Weight: 241.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=NC(c2ccccc2Br)CO1
Standard InChI: InChI=1S/C9H9BrN2O/c10-7-4-2-1-3-6(7)8-5-13-9(11)12-8/h1-4,8H,5H2,(H2,11,12)
Standard InChI Key: BVSAICXBOGZIFV-UHFFFAOYSA-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: 241.09 | Molecular Weight (Monoisotopic): 239.9898 | AlogP: 1.84 | #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: 6.72 | CX LogP: 2.23 | CX LogD: 2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.81 | Np Likeness Score: 0.01 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
