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ID: ALA2272991
Max Phase: Preclinical
Molecular Formula: C18H20N2O5
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(COc1cccc([N+](=O)[O-])c1)OC(=O)NCc1ccccc1
Standard InChI: InChI=1S/C18H20N2O5/c1-2-16(13-24-17-10-6-9-15(11-17)20(22)23)25-18(21)19-12-14-7-4-3-5-8-14/h3-11,16H,2,12-13H2,1H3,(H,19,21)
Standard InChI Key: OAEJBIPRPARBKW-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: 344.37 | Molecular Weight (Monoisotopic): 344.1372 | AlogP: 3.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.03 |
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):