| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795212
Max Phase: Preclinical
Molecular Formula: C17H27F2NO2
Molecular Weight: 315.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCC(O)c1cccc(OCC(CCCF)CCCF)c1
Standard InChI: InChI=1S/C17H27F2NO2/c18-9-2-4-14(5-3-10-19)13-22-16-7-1-6-15(12-16)17(21)8-11-20/h1,6-7,12,14,17,21H,2-5,8-11,13,20H2
Standard InChI Key: ZKTXKSDQFFNSOB-UHFFFAOYSA-N
Associated Targets(Human)
ARPE-19 321 Activities
Associated Targets(non-human)
Retinoid isomerohydrolase 75 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 315.40 | Molecular Weight (Monoisotopic): 315.2010 | AlogP: 3.56 | #Rotatable Bonds: 12 |
| 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: 2.30 | CX LogD: 0.10 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: 0.13 |
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,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):