ID: ALA3684820
Chembl Id: CHEMBL3684820
PubChem CID: 59323668
Max Phase: Preclinical
Molecular Formula: C10H11ClN2O2
Molecular Weight: 226.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=N[C@@H](COc2ccc(Cl)cc2)CO1
Standard InChI: InChI=1S/C10H11ClN2O2/c11-7-1-3-9(4-2-7)14-5-8-6-15-10(12)13-8/h1-4,8H,5-6H2,(H2,12,13)/t8-/m0/s1
Standard InChI Key: XUVSGHHMOHUUKU-QMMMGPOBSA-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: 226.66 | Molecular Weight (Monoisotopic): 226.0509 | AlogP: 1.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.83 | CX LogP: 1.99 | CX LogD: 1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.85 | Np Likeness Score: -0.38 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
