| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555485
Max Phase: Preclinical
Molecular Formula: C23H25NO2
Molecular Weight: 347.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=C\C=C\C(C)=C\CN)/C=C/c2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C23H25NO2/c1-18(16-17-24)4-3-5-20(21-10-14-23(26-2)15-11-21)9-6-19-7-12-22(25)13-8-19/h3-16,25H,17,24H2,1-2H3/b4-3+,9-6+,18-16+,20-5-
Standard InChI Key: IWQUPGAHIQDIFH-XDBUWWOUSA-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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Mus musculus 284745 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: 347.46 | Molecular Weight (Monoisotopic): 347.1885 | AlogP: 4.96 | #Rotatable Bonds: 7 |
| 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: 9.26 | CX Basic pKa: 9.87 | CX LogP: 3.88 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: 0.82 |
References
| 1. (2017) Compounds and methods of treating ocular disorders, |
Source
Source(1):