ID: ALA2261814
Max Phase: Preclinical
Molecular Formula: C12H21NO3
Molecular Weight: 227.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC1CCCCC1N1CCOCC1
Standard InChI: InChI=1S/C12H21NO3/c1-10(14)16-12-5-3-2-4-11(12)13-6-8-15-9-7-13/h11-12H,2-9H2,1H3
Standard InChI Key: JAKGGEPYIBFOKO-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: 227.30 | Molecular Weight (Monoisotopic): 227.1521 | AlogP: 1.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.25 | CX LogP: 1.14 | CX LogD: 0.91 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: 0.45 |
| 1. Agarwal A, Awasthi SK, Murthy PK. (2011) In vivo antifilarial activity of some cyclic and acylic alcohols, 20 (4): [10.1007/s00044-010-9331-4] |
Source(1):
