ID: ALA3680133
Chembl Id: CHEMBL3680133
PubChem CID: 59323629
Max Phase: Preclinical
Molecular Formula: C11H12N2O3
Molecular Weight: 220.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=NC(c2ccc3c(c2)OCCO3)CO1
Standard InChI: InChI=1S/C11H12N2O3/c12-11-13-8(6-16-11)7-1-2-9-10(5-7)15-4-3-14-9/h1-2,5,8H,3-4,6H2,(H2,12,13)
Standard InChI Key: WVMGCTSSZNORLT-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: 220.23 | Molecular Weight (Monoisotopic): 220.0848 | AlogP: 0.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.74 | CX LogP: 0.98 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: 0.04 |
| 1. (2013) 2-aminooxazolines as TAAR1 ligands, |
Source(1):
