| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272976
Max Phase: Preclinical
Molecular Formula: C20H22F3NO3
Molecular Weight: 381.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCc1ccccc1
Standard InChI: InChI=1S/C20H22F3NO3/c1-2-17(14-26-18-10-6-9-16(13-18)20(21,22)23)27-19(25)24-12-11-15-7-4-3-5-8-15/h3-10,13,17H,2,11-12,14H2,1H3,(H,24,25)
Standard InChI Key: GYNIKSWZQMGVEP-UHFFFAOYSA-N
Associated Targets(non-human)
Zeta-carotene desaturase, chloroplastic/chromoplastic 45 Activities
15-cis-phytoene desaturase 62 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 381.39 | Molecular Weight (Monoisotopic): 381.1552 | AlogP: 4.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.82 |
References
| 1. Ohki S, Miller-Sulger R, Wakabayashi K, Pfleiderer W, Böger P.. (2003) Phytoene desaturase inhibition by O-(2-phenoxy)ethyl-N-aralkylcarbamates., 51 (10): [PMID:12720390] [10.1021/jf0262413] |
Source
Source(1):