ID: ALA2261807
Max Phase: Preclinical
Molecular Formula: C12H17NO
Molecular Weight: 191.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC1CCCCC1Nc1ccccc1
Standard InChI: InChI=1S/C12H17NO/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2
Standard InChI Key: ABSZYEUMTNJQPI-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: 191.27 | Molecular Weight (Monoisotopic): 191.1310 | AlogP: 2.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.20 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.75 | Np Likeness Score: -0.03 |
| 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):
