ID: ALA4095381
Chembl Id: CHEMBL4095381
PubChem CID: 13240723
Max Phase: Preclinical
Molecular Formula: C16H32O
Molecular Weight: 240.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCC1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C16H32O/c17-15-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h16-17H,1-15H2
Standard InChI Key: ZCHJJHJKMJCRAD-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: 240.43 | Molecular Weight (Monoisotopic): 240.2453 | AlogP: 5.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: 0.23 |
| 1. Skruber K, Chaplin KJ, Phanstiel O.. (2017) Synthesis and Bioevaluation of Macrocycle-Polyamine Conjugates as Cell Migration Inhibitors., 60 (20): [PMID:28976754] [10.1021/acs.jmedchem.7b01222] |
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