| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2228178
Max Phase: Preclinical
Molecular Formula: C18H9F5O2
Molecular Weight: 352.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1O/C(=C\c2c(F)c(F)c(F)c(F)c2F)C=C1Cc1ccccc1
Standard InChI: InChI=1S/C18H9F5O2/c19-13-12(14(20)16(22)17(23)15(13)21)8-11-7-10(18(24)25-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2/b11-8-
Standard InChI Key: NNXNZONKZYMLJC-FLIBITNWSA-N
Associated Targets(non-human)
Spinacia oleracea 250 Activities
Cytochrome b6-f complex subunit 4 179 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 |
|---|
Properties
| Molecular Weight: 352.26 | Molecular Weight (Monoisotopic): 352.0523 | AlogP: 4.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: 0.41 |
References
| 1. Teixeira RR, Barbosa LC, Forlani G, Piló-Veloso D, Walkimar de Mesquita Carneiro J.. (2008) Synthesis of photosynthesis-inhibiting nostoclide analogues., 56 (7): [PMID:18338868] [10.1021/jf072964g] |
| 2. Teixeira RR, Pinheiro PF, Barbosa LC, Carneiro JW, Forlani G.. (2010) QSAR modeling of photosynthesis-inhibiting nostoclide derivatives., 66 (2): [PMID:19798697] [10.1002/ps.1855] |
Source
Source(1):