| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795596
Max Phase: Preclinical
Molecular Formula: C16H25NO2
Molecular Weight: 263.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCC[C@H](O)c1cccc(OCC2CCCCC2)c1
Standard InChI: InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m0/s1
Standard InChI Key: WJIGGYYSZBWCGC-INIZCTEOSA-N
Associated Targets(Human)
ARPE-19 321 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 263.38 | Molecular Weight (Monoisotopic): 263.1885 | AlogP: 3.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.48 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.67 | CX LogP: 2.49 | CX LogD: 0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -0.18 |
References
| 1. Blum E,Zhang J,Korshin E,Palczewski K,Gruzman A. (2020) Development of chiral fluorinated alkyl derivatives of emixustat as drug candidates for the treatment of retinal degenerative diseases., 30 (18.0): [PMID:32717613] [10.1016/j.bmcl.2020.127421] |
Source
Source(1):