| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272989
Max Phase: Preclinical
Molecular Formula: C18H20BrNO3
Molecular Weight: 378.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(COc1cccc(Br)c1)OC(=O)NCc1ccccc1
Standard InChI: InChI=1S/C18H20BrNO3/c1-2-16(13-22-17-10-6-9-15(19)11-17)23-18(21)20-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,20,21)
Standard InChI Key: NYTCELUXMUAMHP-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: 378.27 | Molecular Weight (Monoisotopic): 377.0627 | AlogP: 4.53 | #Rotatable Bonds: 7 |
| 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: 13.94 | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -0.78 |
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):