| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3684923
Max Phase: Preclinical
Molecular Formula: C9H8BrClN2O
Molecular Weight: 275.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=N[C@@H](c2ccc(Br)cc2Cl)CO1
Standard InChI: InChI=1S/C9H8BrClN2O/c10-5-1-2-6(7(11)3-5)8-4-14-9(12)13-8/h1-3,8H,4H2,(H2,12,13)/t8-/m1/s1
Standard InChI Key: QADWZEUFJQIKQE-MRVPVSSYSA-N
Associated Targets(non-human)
Trace amine-associated receptor 1 899 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 275.53 | Molecular Weight (Monoisotopic): 273.9509 | AlogP: 2.49 | #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: 6.71 | CX LogP: 2.83 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.86 | Np Likeness Score: -0.32 |
References
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source
Source(1):