| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547747
Max Phase: Preclinical
Molecular Formula: C22H22ClN
Molecular Weight: 335.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(/C=C/C=C(/C=C/c1ccc(Cl)cc1)c1ccccc1)=C\CN
Standard InChI: InChI=1S/C22H22ClN/c1-18(16-17-24)6-5-9-21(20-7-3-2-4-8-20)13-10-19-11-14-22(23)15-12-19/h2-16H,17,24H2,1H3/b6-5+,13-10+,18-16+,21-9-
Standard InChI Key: NNGHRTMXBLWPSD-FYHRZTQGSA-N
Associated Targets(non-human)
Lecithin retinol acyltransferase 88 Activities
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 |
|---|
Properties
| Molecular Weight: 335.88 | Molecular Weight (Monoisotopic): 335.1441 | AlogP: 5.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.64 | CX LogP: 5.65 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: 0.42 |
References
| 1. (2017) Compounds and methods of treating ocular disorders, |
Source
Source(1):