| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2272993
Max Phase: Preclinical
Molecular Formula: C21H27NO3
Molecular Weight: 341.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(COc1cccc(C(C)C)c1)OC(=O)NCc1ccccc1
Standard InChI: InChI=1S/C21H27NO3/c1-4-19(15-24-20-12-8-11-18(13-20)16(2)3)25-21(23)22-14-17-9-6-5-7-10-17/h5-13,16,19H,4,14-15H2,1-3H3,(H,22,23)
Standard InChI Key: MXEGDAXVGVVIQU-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 |
|---|
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: 341.45 | Molecular Weight (Monoisotopic): 341.1991 | AlogP: 4.89 | #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: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.60 |
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):