| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4579312
Max Phase: Preclinical
Molecular Formula: C22H27N
Molecular Weight: 305.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(/C=C/C=C(/c1ccc2ccccc2c1)C(C)(C)C)=C\CN
Standard InChI: InChI=1S/C22H27N/c1-17(14-15-23)8-7-11-21(22(2,3)4)20-13-12-18-9-5-6-10-19(18)16-20/h5-14,16H,15,23H2,1-4H3/b8-7+,17-14+,21-11-
Standard InChI Key: XANDLNVNNYHKEC-YHHRTYIVSA-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: 305.47 | Molecular Weight (Monoisotopic): 305.2143 | AlogP: 5.73 | #Rotatable Bonds: 4 |
| 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: 5.33 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: 0.50 |
References
| 1. (2017) Compounds and methods of treating ocular disorders, |
Source
Source(1):