| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781327
Max Phase: Preclinical
Molecular Formula: C16H25NO2
Molecular Weight: 263.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCC(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
Standard InChI Key: WJIGGYYSZBWCGC-UHFFFAOYSA-N
Associated Targets(non-human)
Retinoid isomerohydrolase 75 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] |
| 2. Blum E, Zhang J, Zaluski J, Einstein DE, Korshin EE, Kubas A, Gruzman A, Tochtrop GP, Kiser PD, Palczewski K.. (2021) Rational Alteration of Pharmacokinetics of Chiral Fluorinated and Deuterated Derivatives of Emixustat for Retinal Therapy., 64 (12.0): [PMID:34081480] [10.1021/acs.jmedchem.1c00279] |
Source
Source(1):