ID: ALA3684877
Chembl Id: CHEMBL3684877
PubChem CID: 24963626
Max Phase: Preclinical
Molecular Formula: C11H12ClFN2O
Molecular Weight: 242.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=N[C@@H](CCc2c(F)cccc2Cl)CO1
Standard InChI: InChI=1S/C11H12ClFN2O/c12-9-2-1-3-10(13)8(9)5-4-7-6-16-11(14)15-7/h1-3,7H,4-6H2,(H2,14,15)/t7-/m0/s1
Standard InChI Key: JVZWSSPNAWGFPA-ZETCQYMHSA-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: 242.68 | Molecular Weight (Monoisotopic): 242.0622 | AlogP: 2.13 | #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: 2.94 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.88 | Np Likeness Score: -0.81 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
