ID: ALA3684871
Chembl Id: CHEMBL3684871
PubChem CID: 59323781
Max Phase: Preclinical
Molecular Formula: C10H10Cl2N2O
Molecular Weight: 245.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(c2ccc(Cl)cc2Cl)COC(N)=N1
Standard InChI: InChI=1S/C10H10Cl2N2O/c1-10(5-15-9(13)14-10)7-3-2-6(11)4-8(7)12/h2-4H,5H2,1H3,(H2,13,14)
Standard InChI Key: NJQKRTOOHNCEHL-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: 245.11 | Molecular Weight (Monoisotopic): 244.0170 | AlogP: 2.55 | #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: 6.47 | CX LogP: 2.95 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.83 | Np Likeness Score: -0.21 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
