| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472779
Max Phase: Preclinical
Molecular Formula: C20H31NO
Molecular Weight: 301.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN)C(C)(C)CC(O)C1
Standard InChI: InChI=1S/C20H31NO/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,22H,12-14,21H2,1-5H3/b8-6+,10-9+,15-7+,16-11+
Standard InChI Key: IKMTXTSXHREALO-DAWLFQHYSA-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: 301.47 | Molecular Weight (Monoisotopic): 301.2406 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.64 | CX LogP: 3.20 | CX LogD: 1.03 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 2.56 |
References
| 1. (2017) Compounds and methods of treating ocular disorders, |
Source
Source(1):