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ID: ALA2272975
Max Phase: Preclinical
Molecular Formula: C18H18F3NO3
Molecular Weight: 353.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(COc1cccc(C(F)(F)F)c1)OC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C18H18F3NO3/c1-2-15(25-17(23)22-14-8-4-3-5-9-14)12-24-16-10-6-7-13(11-16)18(19,20)21/h3-11,15H,2,12H2,1H3,(H,22,23)
Standard InChI Key: OSAKQNBACLVIGL-UHFFFAOYSA-N
Associated Targets(non-human)
Zeta-carotene desaturase, chloroplastic/chromoplastic 45 Activities
15-cis-phytoene desaturase 62 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 353.34 | Molecular Weight (Monoisotopic): 353.1239 | AlogP: 5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.03 | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.08 |
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):