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ID: ALA2272711
Max Phase: Preclinical
Molecular Formula: C21H25NO5
Molecular Weight: 371.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cccc(OCC(CC)OC(=O)NCc2ccccc2)c1
Standard InChI: InChI=1S/C21H25NO5/c1-3-18(27-21(24)22-14-16-9-6-5-7-10-16)15-26-19-12-8-11-17(13-19)20(23)25-4-2/h5-13,18H,3-4,14-15H2,1-2H3,(H,22,24)
Standard InChI Key: QMRJXGISAOOXKD-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 |
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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: 371.43 | Molecular Weight (Monoisotopic): 371.1733 | AlogP: 3.95 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.66 |
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):