| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4525430
Max Phase: Preclinical
Molecular Formula: C22H24N2O
Molecular Weight: 332.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=C\C=C\C(C)=C\CN)/C=C/c2cccnc2)cc1
Standard InChI: InChI=1S/C22H24N2O/c1-18(14-15-23)5-3-7-20(9-8-19-6-4-16-24-17-19)21-10-12-22(25-2)13-11-21/h3-14,16-17H,15,23H2,1-2H3/b5-3+,9-8+,18-14+,20-7-
Standard InChI Key: KFCRMXROMGRYNW-ZBTMZJOKSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 332.45 | Molecular Weight (Monoisotopic): 332.1889 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.14 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.64 | CX LogP: 3.67 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: 0.30 |
References
| 1. (2017) Compounds and methods of treating ocular disorders, |
Source
Source(1):